ChemSpider 2D Image | 4-Nitrophenyl (3S)-3-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-5-phenyl-1-pentanesulfonate | C34H35N3O8S

4-Nitrophenyl (3S)-3-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-5-phenyl-1-pentanesulfonate

  • Molecular FormulaC34H35N3O8S
  • Average mass645.722 Da
  • Monoisotopic mass645.214478 Da
  • ChemSpider ID4451499

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S)-3-({N-[(Benzyloxy)carbonyl]-L-phénylalanyl}amino)-5-phényl-1-pentanesulfonate de 4-nitrophényle [French] [ACD/IUPAC Name]
4-Nitrophenyl (3S)-3-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-5-phenyl-1-pentanesulfonate [ACD/IUPAC Name]
4-Nitrophenyl-(3S)-3-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-5-phenyl-1-pentansulfonat [German] [ACD/IUPAC Name]
Benzenepentanesulfonic acid, γ-[[(2S)-1-oxo-3-phenyl-2-[[(phenylmethoxy)carbonyl]amino]propyl]amino]-, 4-nitrophenyl ester, (γS)- [ACD/Index Name]
3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID 4-NITRO-PHENYL ESTER
VS3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 874.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 127.1±3.0 kJ/mol
Flash Point: 482.5±34.3 °C
Index of Refraction: 1.615
Molar Refractivity: 173.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 6.99
ACD/LogD (pH 5.5): 6.37
ACD/BCF (pH 5.5): 40545.49
ACD/KOC (pH 5.5): 69174.77
ACD/LogD (pH 7.4): 6.37
ACD/BCF (pH 7.4): 40531.07
ACD/KOC (pH 7.4): 69150.16
Polar Surface Area: 165 Å2
Polarizability: 68.6±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 496.0±3.0 cm3

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