(2S)-3-methyl-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)butanoic acid

• ChemBase ID: 202247
• Molecular Formular: C23H35N3O6S2
• Molecular Mass: 513.6705
• Monoisotopic Mass: 513.19672786
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1)CCSC)c1ccc(cc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)C(C)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H35N3O6S2/c1-15(2)20(23(29)30)24-21(27)17-9-12-26(13-10-17)22(28)19(11-14-33-4)25-34(31,32)18-7-5-16(3)6-8-18/h5-8,15,17,19-20,25H,9-14H2,1-4H3,(H,24,27)(H,29,30)/t19-,20-/m0/s1
• InChIKey: JWKYKNSNJGGLQI-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)butanoic acid

Database IDs

• PubChem SID: 164258157
• PubChem CID: 16400044

CALCULATED PROPERTIES

• Acid pKa: 3.875531
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.44970578
• LogD (pH = 7.4): -1.1474547
• Log P: 2.0790462
• Molar Refractivity: 132.1115 cm^3
• Polarizability: 52.178406 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds