![C33H39N5O6 L-Ornithinamide, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5- (aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C33H39N5O6 L-Ornithinamide, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5- (aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]- (9CI, ACI) Featured Image](https://cdn.globalso.com/nvchem/C33H39N5O6-L-Ornithinamide.jpg)
C33H39N5O6 L-Ornithinamide, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5- (aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]- (9CI, ACI)
| Key Physical Properties | Value | Condition |
| Molecular Weight | 601.69 | - |
| Boiling Point (Predicted) | 914.2±65.0 °C | Press: 760 Torr |
| Density (Predicted) | 1.276±0.06 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Predicted) | 10.63±0.46 | Most Acidic Temp: 25 °C |
Canonical SMILES O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)NC(C(=O)NC4=CC=C(C=C4)CO)CCCNC(=O)N)C(C)C
Isomeric SMILES C(OC(N[C@H](C(N[C@H](C(NC1=CC=C(CO)C=C1)=O)CCCNC(N)=O)=O)[C@H](C)C)=O)C2C=3C(C=4C2=CC=CC4)=CC=CC3
InChI
InChI=1S/C33H39N5O6/c1-20(2)29(38-33(43)44-19-27-25-10-5-3-8-23(25)24-9-4-6-11-26(24)27)31(41)37-28(12-7-17-35- 32(34)42)30(40)36-22-15-13-21(18-39)14-16-22/h3-6,8-11,13-16,20,27-29,39H,7,12,17-19H2,1-2H3,(H,36,40)(H,37,41)(H,38,43)(H3,34,3
5,42)/t28-,29-/m0/s1
InChI Key
DALMAZHDNFCDRP-VMPREFPWSA-N
1 Other Name for this Substance
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-L-ornithinamide (ACI)
Spectra available
1H NMR
13C NMR
| Properties available |
| Biological |
| Chemical |
| Density |
| Lipinski |
| Structure Related |
| Thermal |
Biological
| Property | Value | Condition | Source |
| Bioconcentration Factor | 809 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 912 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 923 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 924 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 924 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 924 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 924 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 922 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 903 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 750 | pH 10; Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chemical
| Property | Value | Condition | Source |
| Koc | 4040 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 4550 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 4610 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 4620 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 4620 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 4620 | pH 6; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Koc | 4620 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 4610 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 4510 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 3740 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 4.15 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 4.20 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 4.20 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 4.20 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 4.21 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 4.21 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 4.20 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 4.20 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 4.19 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 4.11 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 4.206±0.767 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 1.7 x 10-4 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.0 x 10-4 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.7 x 10-4 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.7 x 10-4 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.7 x 10-4 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.7 x 10-4 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.7 x 10-4 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.7 x 10-4 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.7 x 10-4 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.7 x 10-4 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.1 x 10-4 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.7 x 10-4 g/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 2.9 x 10-7 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.3 x 10-7 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.9 x 10-7 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.9 x 10-7 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.9 x 10-7 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 2.9 x 10-7 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.9 x 10-7 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.9 x 10-7 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.9 x 10-7 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.9 x 10-7 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 3.5 x 10-7 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 2.9 x 10-7 mol/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molecular Weight | 601.69 | ||
| pKa | 10.63±0.46 | Most Acidic Temp: 25 °C | (1) ACD |
| pKa | 0.13±0.50 | Most Basic Temp: 25 °C | (1) ACD |
| Vapor Pressure | 0 Torr | Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Density
| Property | Value | Condition | Source |
| Density | 1.276±0.06 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 471.2±3.0 cm3/mol | Temp: 20 °C; Press: 760 Torr | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Property | Value | Condition | Source |
| Freely Rotatable Bonds | 15 | (1) ACD | |
| H Acceptors | 11 | (1) ACD | |
| H Donors | 7 | (1) ACD | |
| H Donor/Acceptor Sum | 18 | (1) ACD | |
| logP | 4.206±0.767 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 601.69 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Structure Related
| Property | Value |
Condition |
Source |
| Polar Surface Area | 172 A2 | (1) ACD | |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Thermal
| Property | Value | Condition | Source |
| Boiling Point | 914.2±65.0 °C | Press: 760 Torr | (1) ACD |
| Enthalpy of Vaporization | 139.25±3.0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flash Point | 506.7±34.3 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra available
1H NMR
13C NMR
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