ChemSpider 2D Image | (3S)-3-[(N-{[(1r,3r,5R,7R)-Adamantan-2-yloxy]carbonyl}-alpha-methyl-D-tryptophyl)amino]-4-phenylbutanoic acid | C33H39N3O5

(3S)-3-[(N-{[(1r,3r,5R,7R)-Adamantan-2-yloxy]carbonyl}-α-methyl-D-tryptophyl)amino]-4-phenylbutanoic acid

  • Molecular FormulaC33H39N3O5
  • Average mass557.680 Da
  • Monoisotopic mass557.289001 Da
  • ChemSpider ID28528504

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(3S)-3-[(N-{[(1r,3r,5R,7R)-Adamantan-2-yloxy]carbonyl}-α-methyl-D-tryptophyl)amino]-4-phenylbutanoic acid [ACD/IUPAC Name]
(3S)-3-[(N-{[(1r,3r,5R,7R)-Adamantan-2-yloxy]carbonyl}-α-methyl-D-tryptophyl)amino]-4-phenylbutansäure [German] [ACD/IUPAC Name]
Acide (3S)-3-[(N-{[(1r,3r,5R,7R)-adamantan-2-yloxy]carbonyl}-α-méthyl-D-tryptophyl)amino]-4-phénylbutanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, β-[[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-2-[[(tricyclo[3.3.1.13,7]dec-2-yloxy)carbonyl]amino]propyl]amino]-, (βS)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 837.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.5±3.0 kJ/mol
Flash Point: 460.2±34.3 °C
Index of Refraction: 1.648
Molar Refractivity: 155.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 424.19
ACD/KOC (pH 5.5): 1110.78
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 7.16
ACD/KOC (pH 7.4): 18.75
Polar Surface Area: 121 Å2
Polarizability: 61.7±0.5 10-24cm3
Surface Tension: 64.0±5.0 dyne/cm
Molar Volume: 427.9±5.0 cm3

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