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

• ChemBase ID: 202808
• Molecular Formular: C22H33N3O6S2
• Molecular Mass: 499.64392
• Monoisotopic Mass: 499.18107779
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)CSC)CC1)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](C(C)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H33N3O6S2/c1-14(2)19(24-33(30,31)17-7-5-15(3)6-8-17)21(27)25-11-9-16(10-12-25)20(26)23-18(13-32-4)22(28)29/h5-8,14,16,18-19,24H,9-13H2,1-4H3,(H,23,26)(H,28,29)/t18-,19-/m0/s1
• InChIKey: CXJQXYAAMSVVIP-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258718
• PubChem CID: 16400369

CALCULATED PROPERTIES

• Acid pKa: 3.7582207
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.120603606
• LogD (pH = 7.4): -1.4183167
• Log P: 1.8631792
• Molar Refractivity: 127.4001 cm^3
• Polarizability: 50.348045 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds