ChemSpider 2D Image | N-[(1S)-3-{[(Benzyloxy)carbonyl]amino}-1-carboxypropyl]-L-leucyl-N,O-dimethyl-L-tyrosinamide | C29H40N4O7

N-[(1S)-3-{[(Benzyloxy)carbonyl]amino}-1-carboxypropyl]-L-leucyl-N,O-dimethyl-L-tyrosinamide

  • Molecular FormulaC29H40N4O7
  • Average mass556.651 Da
  • Monoisotopic mass556.289673 Da
  • ChemSpider ID23141306

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

L-Tyrosinamide, N-[(1S)-1-carboxy-3-[[(phenylmethoxy)carbonyl]amino]propyl]-L-leucyl-N,O-dimethyl- [ACD/Index Name]
N-[(1S)-3-{[(Benzyloxy)carbonyl]amino}-1-carboxypropyl]-L-leucyl-N,O-dimethyl-L-tyrosinamid [German] [ACD/IUPAC Name]
N-[(1S)-3-{[(Benzyloxy)carbonyl]amino}-1-carboxypropyl]-L-leucyl-N,O-dimethyl-L-tyrosinamide [ACD/IUPAC Name]
N-[(1S)-3-{[(Benzyloxy)carbonyl]amino}-1-carboxypropyl]-L-leucyl-N,O-diméthyl-L-tyrosinamide [French] [ACD/IUPAC Name]
(S)-4-Benzyloxycarbonylamino-2-{(S)-1-[(S)-2-(4-methoxy-phenyl)-1-methylcarbamoyl-ethylcarbamoyl]-3-methyl-butylamino}-butyric acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL298443/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 846.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 129.0±3.0 kJ/mol
Flash Point: 466.0±34.3 °C
Index of Refraction: 1.553
Molar Refractivity: 149.4±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.16
ACD/LogD (pH 7.4): -0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.27
Polar Surface Area: 155 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 467.2±3.0 cm3

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