(2R)-2-({1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanoyl]piperidin-4-yl}formamido)-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 203539
• 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)CSC)CC1)C(CC)C)c1ccc(cc1)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](C(CC)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H35N3O6S2/c1-5-16(3)20(25-34(31,32)18-8-6-15(2)7-9-18)22(28)26-12-10-17(11-13-26)21(27)24-19(14-33-4)23(29)30/h6-9,16-17,19-20,25H,5,10-14H2,1-4H3,(H,24,27)(H,29,30)/t16?,19-,20-/m0/s1
• InChIKey: JJAZQUDNSMPXRW-RFFXKOPCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259449
• PubChem CID: 16400788

CALCULATED PROPERTIES

• Acid pKa: 3.7582207
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.56517226
• LogD (pH = 7.4): -0.9737481
• Log P: 2.3077478
• Molar Refractivity: 132.0011 cm^3
• Polarizability: 52.179054 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