(2S)-2-({1-[(2S)-2-(4-methylbenzenesulfonamido)propanoyl]piperidin-4-yl}formamido)pentanedioic acid

• ChemBase ID: 203334
• Molecular Formular: C21H29N3O8S
• Molecular Mass: 483.53526
• Monoisotopic Mass: 483.1675359
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)CCC(=O)O)CC1)C)c1ccc(cc1)C
• Canonical SMILES: C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)CCC(=O)O)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H29N3O8S/c1-13-3-5-16(6-4-13)33(31,32)23-14(2)20(28)24-11-9-15(10-12-24)19(27)22-17(21(29)30)7-8-18(25)26/h3-6,14-15,17,23H,7-12H2,1-2H3,(H,22,27)(H,25,26)(H,29,30)/t14-,17-/m0/s1
• InChIKey: CRTDTKPCZDBHQT-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259244
• PubChem CID: 16400678

CALCULATED PROPERTIES

• Acid pKa: 3.478357
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.9558306
• LogD (pH = 7.4): -6.113531
• Log P: 0.18697205
• Molar Refractivity: 116.8176 cm^3
• Polarizability: 46.08928 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