(2S,3R)-3-hydroxy-2-({1-[(4-methylphenyl)amino]cyclopentyl}formamido)butanamide

• ChemBase ID: 368833
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: N([C@H](C(=O)N)[C@H](O)C)C(=O)C1(Nc2ccc(cc2)C)CCCC1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)NC(=O)C1(CCCC1)Nc1ccc(cc1)C)O
• InChI: InChI=1S/C17H25N3O3/c1-11-5-7-13(8-6-11)20-17(9-3-4-10-17)16(23)19-14(12(2)21)15(18)22/h5-8,12,14,20-21H,3-4,9-10H2,1-2H3,(H2,18,22)(H,19,23)/t12-,14+/m1/s1
• InChIKey: QEDYZHGWPMWABO-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-hydroxy-2-({1-[(4-methylphenyl)amino]cyclopentyl}formamido)butanamide
• IUPAC Traditional name: (2S,3R)-3-hydroxy-2-({1-[(4-methylphenyl)amino]cyclopentyl}formamido)butanamide
• Synonyms: N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-1-[(4-methylphenyl)amino]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.388808
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.0457417
• LogD (pH = 7.4): 1.0464678
• Log P: 1.0464811
• Molar Refractivity: 88.9127 cm^3
• Polarizability: 33.972343 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.24
• LOG S: -2.59
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 6