ChemSpider 2D Image | N-(2-Aminobenzoyl)-L-alanyl-N-{(2S)-2-[(4-nitrophenyl)amino]-3-phenylpropanoyl}-L-alaninamide | C28H30N6O6

N-(2-Aminobenzoyl)-L-alanyl-N-{(2S)-2-[(4-nitrophenyl)amino]-3-phenylpropanoyl}-L-alaninamide

  • Molecular FormulaC28H30N6O6
  • Average mass546.574 Da
  • Monoisotopic mass546.222656 Da
  • ChemSpider ID4590968

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

L-Alaninamide, N-(2-aminobenzoyl)-L-alanyl-N-[(2S)-2-[(4-nitrophenyl)amino]-1-oxo-3-phenylpropyl]- [ACD/Index Name]
N-(2-Aminobenzoyl)-L-alanyl-N-{(2S)-2-[(4-nitrophenyl)amino]-3-phenylpropanoyl}-L-alaninamid [German] [ACD/IUPAC Name]
N-(2-Aminobenzoyl)-L-alanyl-N-{(2S)-2-[(4-nitrophenyl)amino]-3-phenylpropanoyl}-L-alaninamide [ACD/IUPAC Name]
N-(2-Aminobenzoyl)-L-alanyl-N-{(2S)-2-[(4-nitrophényl)amino]-3-phénylpropanoyl}-L-alaninamide [French] [ACD/IUPAC Name]
(2S)-N-[(2S)-2-[(2S)-2-[(2-AMINOPHENYL)FORMAMIDO]PROPANAMIDO]PROPANOYL]-2-[(4-NITROPHENYL)AMINO]-3-PHENYLPROPANAMIDE
115664-72-7 [RN]
Ant-ala-ala-phe-4NA
N-Anthraniloyl-alanyl-alanyl-phenylalanyl-4-nitroanilide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 908.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.1±3.0 kJ/mol
Flash Point: 503.0±34.3 °C
Index of Refraction: 1.643
Molar Refractivity: 148.5±0.3 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 63.82
ACD/KOC (pH 5.5): 681.67
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 63.59
ACD/KOC (pH 7.4): 679.28
Polar Surface Area: 188 Å2
Polarizability: 58.9±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 410.6±3.0 cm3

Click to predict properties on the Chemicalize site


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