ChemSpider 2D Image | (4R)-4-Carboxy-4-{[(2S)-2-{[(2S)-2-({(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-[(Z)-(1-oxidanidylethylidene)amino]tetrahydro-2H-pyran-4-yl}oxy)propanoyl]amino}propanoyl]amino}butanoate (non-preferred name) | C20H31N3O12

(4R)-4-Carboxy-4-{[(2S)-2-{[(2S)-2-({(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-[(Z)-(1-oxidanidylethylidene)amino]tetrahydro-2H-pyran-4-yl}oxy)propanoyl]amino}propanoyl]amino}butanoate (non-preferred name)

  • Molecular FormulaC20H31N3O12
  • Average mass505.474 Da
  • Monoisotopic mass505.191864 Da
  • ChemSpider ID30777445

  • Charge - Charge

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4R)-4-Carboxy-4-{[(2S)-2-{[(2S)-2-({(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-[(Z)-(1-oxidanidylethylidene)amino]tetrahydro-2H-pyran-4-yl}oxy)propanoyl]amino}propanoyl]amino}butanoate (non-preferred name) [ACD/IUPAC Name]
(4R)-4-Carboxy-4-{[(2S)-2-{[(2S)-2-({(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxyméthyl)-6-méthoxy-5-[(Z)-(1-oxydanidyléthylidène)amino]tétrahydro-2H-pyran-4-yl}oxy)propanoyl]amino}propanoyl]amino}butanoate (non-preferred name) [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, methyl 2-deoxy-3-O-[(1S,2Z)-2-[[(1S,2Z)-2-[[(1R)-1,3-dicarboxypropyl]imino]-2-hydroxy-1-methylethyl]imino]-2-hydroxy-1-methylethyl]-2-[[(1Z)-1-hydroxyethylidene]amino]-, ion(2- ) [ACD/Index Name]
(4R)-4-carboxy-4-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}propylidene]amino}propylidene]amino}butanoate
Murnac(β-methyl)-l-ala-d-glu
N-acetylmuramate(β-methyl)-L-alanyl-D-glutamate

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

Density:
Boiling Point: 788.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.7±6.0 kJ/mol
Flash Point: 430.6±35.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 15
#H bond donors: 7
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 0.46
ACD/LogD (pH 5.5): -3.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 246 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


Advertisement