ChemSpider 2D Image | (2S)-2-({N-[(Benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-(hexanoyloxy)-3-[(3S)-2-oxo-3-pyrrolidinyl]-1-propanesulfonic acid | C30H45N3O9S

(2S)-2-({N-[(Benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-(hexanoyloxy)-3-[(3S)-2-oxo-3-pyrrolidinyl]-1-propanesulfonic acid

  • Molecular FormulaC30H45N3O9S
  • Average mass623.758 Da
  • Monoisotopic mass623.287659 Da
  • ChemSpider ID76713419

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S)-2-({N-[(Benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-(hexanoyloxy)-3-[(3S)-2-oxo-3-pyrrolidinyl]-1-propanesulfonic acid [ACD/IUPAC Name]
(2S)-2-({N-[(Benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-(hexanoyloxy)-3-[(3S)-2-oxo-3-pyrrolidinyl]-1-propansulfonsäure [German] [ACD/IUPAC Name]
Acide (2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-(hexanoyloxy)-3-[(3S)-2-oxo-3-pyrrolidinyl]-1-propanesulfonique [French] [ACD/IUPAC Name]
Hexanoic acid, (2S)-2-[[(2S)-3-cyclohexyl-1-oxo-2-[[(phenylmethoxy)carbonyl]amino]propyl]amino]-3-[(3S)-2-oxo-3-pyrrolidinyl]-1-sulfopropyl ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.547
Molar Refractivity: 159.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 3.37
ACD/LogD (pH 5.5): -0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 186 Å2
Polarizability: 63.0±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 501.5±3.0 cm3

Click to predict properties on the Chemicalize site


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