ChemSpider 2D Image | (3S)-3-[({3-[(N-Acetyl-L-tyrosyl)amino]-6-benzyl-2-oxo-1(2H)-pyridinyl}acetyl)amino]-4-oxobutanoic acid | C29H30N4O8

(3S)-3-[({3-[(N-Acetyl-L-tyrosyl)amino]-6-benzyl-2-oxo-1(2H)-pyridinyl}acetyl)amino]-4-oxobutanoic acid

  • Molecular FormulaC29H30N4O8
  • Average mass562.570 Da
  • Monoisotopic mass562.206360 Da
  • ChemSpider ID23199012

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S)-3-[({3-[(N-Acetyl-L-tyrosyl)amino]-6-benzyl-2-oxo-1(2H)-pyridinyl}acetyl)amino]-4-oxobutanoic acid [ACD/IUPAC Name]
(3S)-3-[({3-[(N-Acetyl-L-tyrosyl)amino]-6-benzyl-2-oxo-1(2H)-pyridinyl}acetyl)amino]-4-oxobutansäure [German] [ACD/IUPAC Name]
(3S)-3-[({3-[(N-acetyl-L-tyrosyl)amino]-6-benzyl-2-oxopyridin-1(2H)-yl}acetyl)amino]-4-oxobutanoic acid
Acide (3S)-3-[(2-{3-[(N-acétyl-L-tyrosyl)amino]-6-benzyl-2-oxo-1(2H)-pyridinyl}acétyl)amino]-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 3-[[2-[3-[[(2S)-2-(acetylamino)-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-2-oxo-6-(phenylmethyl)-1(2H)-pyridinyl]acetyl]amino]-4-oxo-, (3S)- [ACD/Index Name]
3-(2-{3-[2-Acetylamino-3-(4-hydroxy-phenyl)-propionylamino]-6-benzyl-2-oxo-2H-pyridin-1-yl}-acetylamino)-4-oxo-butyric acid
CHEMBL114952

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1012.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.9±3.0 kJ/mol
Flash Point: 566.4±34.3 °C
Index of Refraction: 1.654
Molar Refractivity: 146.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 1.69
ACD/LogD (pH 5.5): -0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.98
ACD/LogD (pH 7.4): -2.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 182 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 74.0±5.0 dyne/cm
Molar Volume: 399.2±5.0 cm3

Click to predict properties on the Chemicalize site


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