(2S)-2-[2-(1-methyl-1H-pyrrol-3-yl)acetamido]-3-phenylpropanamide

• ChemBase ID: 719912
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: n1(cc(cc1)CC(=O)N[C@H](C(=O)N)Cc1ccccc1)C
• Canonical SMILES: O=C(N[C@H](C(=O)N)Cc1ccccc1)Cc1ccn(c1)C
• InChI: InChI=1S/C16H19N3O2/c1-19-8-7-13(11-19)10-15(20)18-14(16(17)21)9-12-5-3-2-4-6-12/h2-8,11,14H,9-10H2,1H3,(H2,17,21)(H,18,20)/t14-/m0/s1
• InChIKey: OAAUTBDGCFASNB-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(1-methyl-1H-pyrrol-3-yl)acetamido]-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-[2-(1-methylpyrrol-3-yl)acetamido]-3-phenylpropanamide
• Synonyms: N-[(1-methyl-1H-pyrrol-3-yl)acetyl]-L-phenylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.818352
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.227419
• LogD (pH = 7.4): 1.2274176
• Log P: 1.227419
• Molar Refractivity: 80.7597 cm^3
• Polarizability: 31.011745 Å^3
• Polar Surface Area: 77.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.59
• LOG S: -2.12
• Polar Surface Area: 77.12 Å^2
• Rotatable Bonds: 6