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

• ChemBase ID: 675525
• Molecular Formular: C15H17ClN4O4
• Molecular Mass: 352.77288
• Monoisotopic Mass: 352.09383272
• SMILES: n1(nc(nc1CC[C@@H](C(=O)O)N)Cc1cc(Cl)ccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1CC[C@@H](C(=O)O)N)Cc1cccc(c1)Cl
• InChI: InChI=1S/C15H17ClN4O4/c16-10-3-1-2-9(6-10)7-12-18-13(5-4-11(17)15(23)24)20(19-12)8-14(21)22/h1-3,6,11H,4-5,7-8,17H2,(H,21,22)(H,23,24)/t11-/m0/s1
• InChIKey: QWVPHDZUJORKSI-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-[1-(carboxymethyl)-3-[(3-chlorophenyl)methyl]-1H-1,2,4-triazol-5-yl]butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-[2-(carboxymethyl)-5-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]butanoic acid
• Synonyms: (2S)-2-amino-4-[1-(carboxymethyl)-3-(3-chlorobenzyl)-1H-1,2,4-triazol-5-yl]butanoic acid

CALCULATED PROPERTIES

JChem

• Polarizability: 33.22398 Å^3
• Polar Surface Area: 131.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 0.9660489
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.7957191
• LogD (pH = 7.4): -4.3178916
• Log P: -1.0783708
• Molar Refractivity: 97.4559 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 131.33 Å^2
• Rotatable Bonds: 8
• H Acceptors: 7
• H Donor: 3
• Log P: 1.28
• LOG S: -4.94