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

• ChemBase ID: 203246
• Molecular Formular: C22H31N3O8S
• Molecular Mass: 497.56184
• Monoisotopic Mass: 497.18318597
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1)C(C)C)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C[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/C22H31N3O8S/c1-13(2)19(24-34(32,33)16-6-4-14(3)5-7-16)21(29)25-10-8-15(9-11-25)20(28)23-17(22(30)31)12-18(26)27/h4-7,13,15,17,19,24H,8-12H2,1-3H3,(H,23,28)(H,26,27)(H,30,31)/t17-,19-/m0/s1
• InChIKey: UWRCXFLYVGTCAN-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259156
• PubChem CID: 16400624

CALCULATED PROPERTIES

• Acid pKa: 3.4777706
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.5196592
• LogD (pH = 7.4): -4.481766
• Log P: 0.78580606
• Molar Refractivity: 121.0582 cm^3
• Polarizability: 47.91182 Å^3
• Polar Surface Area: 170.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds