(2S)-2-amino-4-[1-(2-chlorophenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]butanoic acid

• ChemBase ID: 368986
• Molecular Formular: C15H19ClN4O2S
• Molecular Mass: 354.85496
• Monoisotopic Mass: 354.09172455
• SMILES: n1(c(nc(n1)CCSC)CC[C@@H](C(=O)O)N)c1c(Cl)cccc1
• Canonical SMILES: CSCCc1nn(c(n1)CC[C@@H](C(=O)O)N)c1ccccc1Cl
• InChI: InChI=1S/C15H19ClN4O2S/c1-23-9-8-13-18-14(7-6-11(17)15(21)22)20(19-13)12-5-3-2-4-10(12)16/h2-5,11H,6-9,17H2,1H3,(H,21,22)/t11-/m0/s1
• InChIKey: WFMOIUHHKNVNLU-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-[1-(2-chlorophenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-[2-(2-chlorophenyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]butanoic acid
• Synonyms: (2S)-2-amino-4-{1-(2-chlorophenyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.0167463
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3342533
• LogD (pH = 7.4): 0.33135608
• Log P: 0.33425382
• Molar Refractivity: 93.1889 cm^3
• Polarizability: 36.33565 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.92
• LOG S: -6.35
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 8