(2R)-3-(4-chlorophenyl)-2-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamido}propanoic acid

• ChemBase ID: 421857
• Molecular Formular: C14H15ClN4O3S
• Molecular Mass: 354.8119
• Monoisotopic Mass: 354.05533904
• SMILES: n1c([nH]nc1C)SCC(=O)N[C@@H](C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1ccc(cc1)Cl)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C14H15ClN4O3S/c1-8-16-14(19-18-8)23-7-12(20)17-11(13(21)22)6-9-2-4-10(15)5-3-9/h2-5,11H,6-7H2,1H3,(H,17,20)(H,21,22)(H,16,18,19)/t11-/m1/s1
• InChIKey: UAGCROWOTXJCRX-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(4-chlorophenyl)-2-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamido}propanoic acid
• IUPAC Traditional name: (2R)-3-(4-chlorophenyl)-2-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamido}propanoic acid
• Synonyms: (2R)-3-(4-chlorophenyl)-2-({[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}amino)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2367182
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.13424313
• LogD (pH = 7.4): -1.1534499
• Log P: 2.3843758
• Molar Refractivity: 88.7295 cm^3
• Polarizability: 33.60331 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.53
• LOG S: -3.95
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 7