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

• ChemBase ID: 218470
• Molecular Formular: C22H34N4O3S
• Molecular Mass: 434.59536
• Monoisotopic Mass: 434.23516197
• SMILES: N1(C(=O)[C@@H](N)CCSC)CCC(C(=O)N[C@H](C(=O)NCc2ccc(cc2)C)C)CC1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)C)N
• InChI: InChI=1S/C22H34N4O3S/c1-15-4-6-17(7-5-15)14-24-20(27)16(2)25-21(28)18-8-11-26(12-9-18)22(29)19(23)10-13-30-3/h4-7,16,18-19H,8-14,23H2,1-3H3,(H,24,27)(H,25,28)/t16-,19-/m0/s1
• InChIKey: VCVPITPTMAJNHQ-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274380
• PubChem CID: 16408432

CALCULATED PROPERTIES

• Acid pKa: 12.92299
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7615325
• LogD (pH = 7.4): -0.14072707
• Log P: 0.90434617
• Molar Refractivity: 121.2536 cm^3
• Polarizability: 47.203754 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds