ChemSpider 2D Image | N-(1-Azepanylcarbonyl)-L-leucyl-D-tryptophyl-beta-alanine | C27H39N5O5

N-(1-Azepanylcarbonyl)-L-leucyl-D-tryptophyl-β-alanine

  • Molecular FormulaC27H39N5O5
  • Average mass513.629 Da
  • Monoisotopic mass513.295105 Da
  • ChemSpider ID166938

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

N-(1-Azepanylcarbonyl)-L-leucyl-D-tryptophyl-β-alanin [German] [ACD/IUPAC Name]
N-(1-Azepanylcarbonyl)-L-leucyl-D-tryptophyl-β-alanine [ACD/IUPAC Name]
N-(1-Azépanylcarbonyl)-L-leucyl-D-tryptophyl-β-alanine [French] [ACD/IUPAC Name]
N-(azepan-1-ylcarbonyl)-L-leucyl-D-tryptophyl-β-alanine
β-Alanine, N-[(hexahydro-1H-azepin-1-yl)carbonyl]-L-leucyl-D-tryptophyl- [ACD/Index Name]
141594-69-6 [RN]
3-[(S)-2-{(S)-2-[(Azepane-1-carbonyl)-amino]-4-methyl-pentanoylamino}-3-(1H-indol-3-yl)-propionylamino]-propionic acid

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

CP 170687 [DBID]
CP-170687 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 908.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.3±3.0 kJ/mol
Flash Point: 502.9±34.3 °C
Index of Refraction: 1.587
Molar Refractivity: 140.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 5.19
ACD/KOC (pH 5.5): 50.69
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 144 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 417.7±3.0 cm3

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