ChemSpider 2D Image | 3-({3-[(2S)-2-Amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl}methyl)-4,5-dibromo-2-thiophenecarboxylic acid | C14H13Br2N3O6S

3-({3-[(2S)-2-Amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl}methyl)-4,5-dibromo-2-thiophenecarboxylic acid

  • Molecular FormulaC14H13Br2N3O6S
  • Average mass511.142 Da
  • Monoisotopic mass508.889160 Da
  • ChemSpider ID17281864

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1(2H)-Pyrimidinepropanoic acid, α-amino-3-[(4,5-dibromo-2-carboxy-3-thienyl)methyl]-3,4-dihydro-5-methyl-2,4-dioxo-, (αS)- [ACD/Index Name]
3-({3-[(2S)-2-Amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl}methyl)-4,5-dibrom-2-thiophencarbonsäure [German] [ACD/IUPAC Name]
3-({3-[(2S)-2-Amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl}methyl)-4,5-dibromo-2-thiophenecarboxylic acid [ACD/IUPAC Name]
3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)-4,5-dibromothiophene-2-carboxylic acid
936095-51-1 [RN]
Acide 3-({3-[(2S)-2-amino-2-carboxyéthyl]-5-méthyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl}méthyl)-4,5-dibromo-2-thiophènecarboxylique [French] [ACD/IUPAC Name]
(S)-1-(2-amino-2-carboxyethyl)-3-(2-carboxy-4,5-dibromothiophene-3-yl-methyl)-5-methylpyrimidine-2,4-dione
CHEMBL220822
UB1

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

Density: 2.0±0.1 g/cm3
Boiling Point: 679.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.7±3.0 kJ/mol
Flash Point: 364.5±34.3 °C
Index of Refraction: 1.693
Molar Refractivity: 99.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.38
ACD/LogD (pH 5.5): -1.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 169 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 82.7±3.0 dyne/cm
Molar Volume: 258.3±3.0 cm3

Click to predict properties on the Chemicalize site


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