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

• ChemBase ID: 202690
• Molecular Formular: C21H31N3O6S2
• Molecular Mass: 485.61734
• Monoisotopic Mass: 485.16542773
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)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)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H31N3O6S2/c1-14-4-6-17(7-5-14)32(29,30)23-18(10-13-31-3)20(26)24-11-8-16(9-12-24)19(25)22-15(2)21(27)28/h4-7,15-16,18,23H,8-13H2,1-3H3,(H,22,25)(H,27,28)/t15-,18-/m0/s1
• InChIKey: QSRWMSVAYUMACX-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258600
• PubChem CID: 16400300

CALCULATED PROPERTIES

• Acid pKa: 3.7380064
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.5705568
• LogD (pH = 7.4): -2.0986319
• Log P: 1.1915511
• Molar Refractivity: 123.1159 cm^3
• Polarizability: 48.51739 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds