ChemSpider 2D Image | Methyl N-[(2S,3R)-3,7-diamino-2-hydroxyheptanoyl]-1-[(2-nitrophenyl)sulfanyl]-L-tryptophanate | C25H31N5O6S

Methyl N-[(2S,3R)-3,7-diamino-2-hydroxyheptanoyl]-1-[(2-nitrophenyl)sulfanyl]-L-tryptophanate

  • Molecular FormulaC25H31N5O6S
  • Average mass529.609 Da
  • Monoisotopic mass529.199524 Da
  • ChemSpider ID162624

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

L-Tryptophan, N-[(2S,3R)-3,7-diamino-2-hydroxy-1-oxoheptyl]-1-[(2-nitrophenyl)thio]-, methyl ester [ACD/Index Name]
Methyl N-[(2S,3R)-3,7-diamino-2-hydroxyheptanoyl]-1-[(2-nitrophenyl)sulfanyl]-L-tryptophanate [ACD/IUPAC Name]
Methyl-N-[(2S,3R)-3,7-diamino-2-hydroxyheptanoyl]-1-[(2-nitrophenyl)sulfanyl]-L-tryptophanat [German] [ACD/IUPAC Name]
N-[(2S,3R)-3,7-Diamino-2-hydroxyheptanoyl]-1-[(2-nitrophényl)sulfanyl]-L-tryptophanate de méthyle [French] [ACD/IUPAC Name]
138257-79-1 [RN]
3,7-Diamino-2-hydroxyheptanoic acid-2-(2-nitrophenylsulfenyl)tryptophan methyl ester
Dha-trpnps
L-Tryptophan, N-(3,7-diamino-2-hydroxy-1-oxoheptyl)-1-((2-nitrophenyl)thio)-, methyl ester, (S-(R*,S*))-
METHYL (2S)-2-[(2S,3R)-3,7-DIAMINO-2-HYDROXYHEPTANAMIDO]-3-{1-[(2-NITROPHENYL)SULFANYL]INDOL-3-YL}PROPANOATE

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.658
Molar Refractivity: 138.2±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 4.18
ACD/LogD (pH 5.5): -1.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 204 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 60.6±7.0 dyne/cm
Molar Volume: 375.3±7.0 cm3

Click to predict properties on the Chemicalize site


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