C33H39N5O6 L-Ornithinamide, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5- (aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]- (9CI, ACI)

product

C33H39N5O6 L-Ornithinamide, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5- (aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]- (9CI, ACI)

Basic Information:


Product Detail

Product Tags

Physical properties

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

Other Names and Identifiers

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)

Experimental Spectra

Spectra available
1H NMR
13C NMR

Predicted Properties

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)

Predicted Spectra

Spectra available
1H NMR
13C NMR


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