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

• ChemBase ID: 203576
• Molecular Formular: C22H33N3O7S2
• Molecular Mass: 515.64332
• Monoisotopic Mass: 515.17599241
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(O)C)CC1)CCSC)c1ccc(cc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)C(O)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H33N3O7S2/c1-14-4-6-17(7-5-14)34(31,32)24-18(10-13-33-3)21(28)25-11-8-16(9-12-25)20(27)23-19(15(2)26)22(29)30/h4-7,15-16,18-19,24,26H,8-13H2,1-3H3,(H,23,27)(H,29,30)/t15?,18-,19-/m0/s1
• InChIKey: CCDXPQWFUOMAOR-IROOXBOJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259486
• PubChem CID: 16400807

CALCULATED PROPERTIES

• Acid pKa: 3.6550531
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.2810425
• LogD (pH = 7.4): -2.7622411
• Log P: 0.5612162
• Molar Refractivity: 129.0784 cm^3
• Polarizability: 51.011993 Å^3
• Polar Surface Area: 153.11 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds