2-({3-[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidine-1-carbonyl]phenyl}amino)acetic acid

• ChemBase ID: 505644
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: N1(C(=O)c2cc(NCC(=O)O)ccc2)C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C18H25N3O4/c22-16-12-21(11-15(16)20-7-2-1-3-8-20)18(25)13-5-4-6-14(9-13)19-10-17(23)24/h4-6,9,15-16,19,22H,1-3,7-8,10-12H2,(H,23,24)/t15-,16-/m0/s1
• InChIKey: AFVVUAHHOUWDBP-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidine-1-carbonyl]phenyl}amino)acetic acid
• IUPAC Traditional name: ({3-[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidine-1-carbonyl]phenyl}amino)acetic acid
• Synonyms: [(3-{[(3S*,4S*)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]carbonyl}phenyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.0941422
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.438629
• LogD (pH = 7.4): -2.4278584
• Log P: -2.3866973
• Molar Refractivity: 95.033 cm^3
• Polarizability: 35.801174 Å^3
• Polar Surface Area: 93.11 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: -0.97
• LOG S: -2.21
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 5