(2S)-2-({1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl}formamido)-N-(4-methylphenyl)propanamide

• ChemBase ID: 209356
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)C)C)CC1)[C@@H](N)C(C)C
• Canonical SMILES: O=C([C@@H](NC(=O)C1CCN(CC1)C(=O)[C@H](C(C)C)N)C)Nc1ccc(cc1)C
• InChI: InChI=1S/C21H32N4O3/c1-13(2)18(22)21(28)25-11-9-16(10-12-25)20(27)23-15(4)19(26)24-17-7-5-14(3)6-8-17/h5-8,13,15-16,18H,9-12,22H2,1-4H3,(H,23,27)(H,24,26)/t15-,18-/m0/s1
• InChIKey: QSYWILKWDQNIQQ-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl}formamido)-N-(4-methylphenyl)propanamide
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl}formamido)-N-(4-methylphenyl)propanamide

Database IDs

• PubChem SID: 164265266
• PubChem CID: 5578455

CALCULATED PROPERTIES

• Acid pKa: 12.86745
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2858127
• LogD (pH = 7.4): 0.2988309
• Log P: 1.4335084
• Molar Refractivity: 110.1063 cm^3
• Polarizability: 42.292477 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds