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Search term: CC[C@H](C)[C@H](N)c1cnnn1[C@@H](C)C(O)=O (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | (2S)-2-{5-[(1S,2S)-1-Amino-2-methylbutyl]-1H-1,2,3-triazol-1-yl}propanoic acid | C10H18N4O2

(2S)-2-{5-[(1S,2S)-1-Amino-2-methylbutyl]-1H-1,2,3-triazol-1-yl}propanoic acid

  • Molecular FormulaC10H18N4O2
  • Average mass226.275 Da
  • Monoisotopic mass226.142975 Da
  • ChemSpider ID59051559

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-2-{5-[(1S,2S)-1-Amino-2-methylbutyl]-1H-1,2,3-triazol-1-yl}propanoic acid [ACD/IUPAC Name]
(2S)-2-{5-[(1S,2S)-1-Amino-2-methylbutyl]-1H-1,2,3-triazol-1-yl}propansäure [German] [ACD/IUPAC Name]
1H-1,2,3-Triazole-1-acetic acid, 5-[(1S,2S)-1-amino-2-methylbutyl]-α-methyl-, (αS)- [ACD/Index Name]
Acide (2S)-2-{5-[(1S,2S)-1-amino-2-méthylbutyl]-1H-1,2,3-triazol-1-yl}propanoïque [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: 398.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 194.6±30.7 °C
Index of Refraction: 1.596
Molar Refractivity: 59.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.40
ACD/LogD (pH 5.5): -2.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 94 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 46.8±7.0 dyne/cm
Molar Volume: 174.1±7.0 cm3

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