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

• ChemBase ID: 203526
• Molecular Formular: C20H29N3O6S2
• Molecular Mass: 471.59076
• Monoisotopic Mass: 471.14977766
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)CSC)CC1)C)c1ccc(cc1)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C20H29N3O6S2/c1-13-4-6-16(7-5-13)31(28,29)22-14(2)19(25)23-10-8-15(9-11-23)18(24)21-17(12-30-3)20(26)27/h4-7,14-15,17,22H,8-12H2,1-3H3,(H,21,24)(H,26,27)/t14-,17-/m0/s1
• InChIKey: UTCMQVCJZCUJMO-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259436
• PubChem CID: 16400781

CALCULATED PROPERTIES

• Acid pKa: 3.7582207
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.7668916
• LogD (pH = 7.4): -2.3058102
• Log P: 0.9756839
• Molar Refractivity: 118.4045 cm^3
• Polarizability: 46.689114 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds