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

• ChemBase ID: 203802
• Molecular Formular: C24H37N3O6S2
• Molecular Mass: 527.69708
• Monoisotopic Mass: 527.21237792
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)CC(C)C)CC1)CCSC)c1ccc(cc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)CC(C)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H37N3O6S2/c1-16(2)15-21(24(30)31)25-22(28)18-9-12-27(13-10-18)23(29)20(11-14-34-4)26-35(32,33)19-7-5-17(3)6-8-19/h5-8,16,18,20-21,26H,9-15H2,1-4H3,(H,25,28)(H,30,31)/t20-,21-/m0/s1
• InChIKey: CREJKWSPRLMPRI-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259712
• PubChem CID: 16400939

CALCULATED PROPERTIES

• Acid pKa: 3.9405768
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.87902516
• LogD (pH = 7.4): -0.74692196
• Log P: 2.4456613
• Molar Refractivity: 136.7895 cm^3
• Polarizability: 54.010323 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds