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

• ChemBase ID: 203046
• Molecular Formular: C20H27N3O8S
• Molecular Mass: 469.50868
• Monoisotopic Mass: 469.15188584
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1)C)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C20H27N3O8S/c1-12-3-5-15(6-4-12)32(30,31)22-13(2)19(27)23-9-7-14(8-10-23)18(26)21-16(20(28)29)11-17(24)25/h3-6,13-14,16,22H,7-11H2,1-2H3,(H,21,26)(H,24,25)(H,28,29)/t13-,16-/m0/s1
• InChIKey: MZYKLIGFSKECTH-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258956
• PubChem CID: 16400501

CALCULATED PROPERTIES

• Acid pKa: 3.4777706
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.4071543
• LogD (pH = 7.4): -5.36926
• Log P: -0.10168915
• Molar Refractivity: 112.0626 cm^3
• Polarizability: 44.268314 Å^3
• Polar Surface Area: 170.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds