(2S,4S)-4-amino-1-[2-(phenylformamido)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 483060
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)C(=O)CNC(=O)c1ccccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1C(=O)CNC(=O)c1ccccc1)N)C
• InChI: InChI=1S/C17H24N4O3/c1-11(2)20-17(24)14-8-13(18)10-21(14)15(22)9-19-16(23)12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,18H2,1-2H3,(H,19,23)(H,20,24)/t13-,14-/m0/s1
• InChIKey: XBYJXKQVZALUCV-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[2-(phenylformamido)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-[2-(phenylformamido)acetyl]pyrrolidine-2-carboxamide
• Synonyms: N-benzoylglycyl-(4S)-4-amino-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7191305
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.7424786
• LogD (pH = 7.4): -2.5406702
• Log P: -0.8027709
• Molar Refractivity: 89.9659 cm^3
• Polarizability: 34.81665 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.26
• LOG S: -2.71
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5