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

• ChemBase ID: 209956
• Molecular Formular: C24H38N4O3S
• Molecular Mass: 462.64852
• Monoisotopic Mass: 462.2664621
• SMILES: N(C(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1)[C@H](C(=O)NCc1ccc(cc1)C)C(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)C(C)C)N
• InChI: InChI=1S/C24H38N4O3S/c1-16(2)21(23(30)26-15-18-7-5-17(3)6-8-18)27-22(29)19-9-12-28(13-10-19)24(31)20(25)11-14-32-4/h5-8,16,19-21H,9-15,25H2,1-4H3,(H,26,30)(H,27,29)/t20-,21-/m0/s1
• InChIKey: BGSHPHORJNSEKF-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265866
• PubChem CID: 16403043

CALCULATED PROPERTIES

• Acid pKa: 12.879777
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8740379
• LogD (pH = 7.4): 0.7467682
• Log P: 1.7918414
• Molar Refractivity: 130.2492 cm^3
• Polarizability: 50.88311 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds