ChemSpider 2D Image | [(3S)-3-(2-Methoxy-2-oxoethyl)-4-{O-methyl-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-L-tyrosyl}-2-oxo-1-piperazinyl]acetic acid | C29H31N5O9

[(3S)-3-(2-Methoxy-2-oxoethyl)-4-{O-methyl-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-L-tyrosyl}-2-oxo-1-piperazinyl]acetic acid

  • Molecular FormulaC29H31N5O9
  • Average mass593.584 Da
  • Monoisotopic mass593.212158 Da
  • ChemSpider ID8874051

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(3S)-3-(2-Methoxy-2-oxoethyl)-4-{O-methyl-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-L-tyrosyl}-2-oxo-1-piperazinyl]acetic acid [ACD/IUPAC Name]
[(3S)-3-(2-Methoxy-2-oxoethyl)-4-{O-methyl-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-L-tyrosyl}-2-oxo-1-piperazinyl]essigsäure [German] [ACD/IUPAC Name]
1,3-Piperazinediacetic acid, 4-[(2S)-3-(4-methoxyphenyl)-2-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-1-oxopropyl]-2-oxo-, 3-methyl ester, (3S)- [ACD/Index Name]
Acide [(3S)-3-(2-méthoxy-2-oxoéthyl)-4-{O-méthyl-N-[4-(5-méthyl-1,2,4-oxadiazol-3-yl)benzoyl]-L-tyrosyl}-2-oxo-1-pipérazinyl]acétique [French] [ACD/IUPAC 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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.584
Molar Refractivity: 148.4±0.3 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 2.46
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.77
ACD/LogD (pH 7.4): -1.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 181 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 58.2±3.0 dyne/cm
Molar Volume: 443.2±3.0 cm3

Click to predict properties on the Chemicalize site


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