ChemSpider 2D Image | 3-O-{4-[(3S)-2-Acetyl-4-{[(1R,2E)-4-amino-1-carboxy-4-oxo-2-buten-1-yl]amino}-4-hydroxy-1,2-thiazetidin-3-yl]-2-butanyl}-2-amino-2-deoxy-alpha-D-glucopyranose | C19H32N4O10S

3-O-{4-[(3S)-2-Acetyl-4-{[(1R,2E)-4-amino-1-carboxy-4-oxo-2-buten-1-yl]amino}-4-hydroxy-1,2-thiazetidin-3-yl]-2-butanyl}-2-amino-2-deoxy-α-D-glucopyranose

  • Molecular FormulaC19H32N4O10S
  • Average mass508.543 Da
  • Monoisotopic mass508.183899 Da
  • ChemSpider ID4944043

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 9 defined stereocentres

More details:

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

3-O-{4-[(3S)-2-Acetyl-4-{[(1R,2E)-4-amino-1-carboxy-4-oxo-2-buten-1-yl]amino}-4-hydroxy-1,2-thiazetidin-3-yl]-2-butanyl}-2-amino-2-deoxy-α-D-glucopyranose [ACD/IUPAC Name]
3-O-{4-[(3S)-2-Acetyl-4-{[(1R,2E)-4-amino-1-carboxy-4-oxo-2-buten-1-yl]amino}-4-hydroxy-1,2-thiazetidin-3-yl]-2-butanyl}-2-amino-2-desoxy-α-D-glucopyranose [German] [ACD/IUPAC Name]
3-O-{4-[(3S)-2-Acétyl-4-{[(1R,2E)-4-amino-1-carboxy-4-oxo-2-butén-1-yl]amino}-4-hydroxy-1,2-thiazétidin-3-yl]-2-butanyl}-2-amino-2-désoxy-α-D-glucopyranose [French] [ACD/IUPAC Name]
α-D-Glucopyranose, 3-O-[3-[(3S)-2-acetyl-4-[[(1R,2E)-4-amino-1-carboxy-4-oxo-2-buten-1-yl]amino]-4-hydroxy-1,2-thiazetidin-3-yl]-1-methylpropyl]-2-amino-2-deoxy- [ACD/Index Name]
83375-11-5 [RN]
D-α-Glutamine, N2-(N-(N-acetyl-1-thio-β-muramoyl)-L-alanyl)-
N-Acetyl-thiomuramyl-alanyl-isoglutamine
Thiomuramyl dipeptide

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

Density: 1.6±0.1 g/cm3
Boiling Point: 880.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.4±6.0 kJ/mol
Flash Point: 486.5±37.1 °C
Index of Refraction: 1.656
Molar Refractivity: 120.0±0.4 cm3
#H bond acceptors: 14
#H bond donors: 10
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -1.87
ACD/LogD (pH 5.5): -4.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 263 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 90.8±5.0 dyne/cm
Molar Volume: 326.4±5.0 cm3

Click to predict properties on the Chemicalize site


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