3-({2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}formamido)propanoic acid

• ChemBase ID: 320183
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCC(=O)O)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCC(=O)O
• InChI: InChI=1S/C16H20N4O4/c1-19-13-3-2-10(15(24)17-6-4-14(22)23)8-12(13)18-16(19)20-7-5-11(21)9-20/h2-3,8,11,21H,4-7,9H2,1H3,(H,17,24)(H,22,23)/t11-/m0/s1
• InChIKey: YKMPRZIXAKFJFJ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazol-5-yl}formamido)propanoic acid
• IUPAC Traditional name: 3-({2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1,3-benzodiazol-5-yl}formamido)propanoic acid
• Synonyms: N-({2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-1H-benzimidazol-5-yl}carbonyl)-beta-alanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.824879
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3340578
• LogD (pH = 7.4): -2.8315694
• Log P: -1.0751477
• Molar Refractivity: 87.3851 cm^3
• Polarizability: 33.712658 Å^3
• Polar Surface Area: 107.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.49
• LOG S: -2.52
• Polar Surface Area: 107.69 Å^2
• Rotatable Bonds: 5