(2S)-2-({1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl}formamido)-3-methyl-N-(4-methylphenyl)butanamide

• ChemBase ID: 204553
• Molecular Formular: C27H36N4O3
• Molecular Mass: 464.59974
• Monoisotopic Mass: 464.27874103
• SMILES: C(=O)([C@@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)N)CC1)C(C)C)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)[C@H](C(C)C)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)N
• InChI: InChI=1S/C27H36N4O3/c1-18(2)24(26(33)29-22-11-9-19(3)10-12-22)30-25(32)21-13-15-31(16-14-21)27(34)23(28)17-20-7-5-4-6-8-20/h4-12,18,21,23-24H,13-17,28H2,1-3H3,(H,29,33)(H,30,32)/t23-,24-/m0/s1
• InChIKey: FPYJGUOKYIRWOU-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260463
• PubChem CID: 16401164

CALCULATED PROPERTIES

• Acid pKa: 12.678849
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6982916
• LogD (pH = 7.4): 2.392275
• Log P: 3.0898347
• Molar Refractivity: 134.7253 cm^3
• Polarizability: 51.88003 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds