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

• ChemBase ID: 202542
• Molecular Formular: C23H33N3O8S
• Molecular Mass: 511.58842
• Monoisotopic Mass: 511.19883603
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1)C(CC)C)c1ccc(cc1)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)CC(=O)O)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H33N3O8S/c1-4-15(3)20(25-35(33,34)17-7-5-14(2)6-8-17)22(30)26-11-9-16(10-12-26)21(29)24-18(23(31)32)13-19(27)28/h5-8,15-16,18,20,25H,4,9-13H2,1-3H3,(H,24,29)(H,27,28)(H,31,32)/t15?,18-,20-/m0/s1
• InChIKey: LZBHIOXIMJAJHS-AKPNPTIESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258452
• PubChem CID: 16400216

CALCULATED PROPERTIES

• Acid pKa: 3.4777706
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.0750904
• LogD (pH = 7.4): -4.0371976
• Log P: 1.2303747
• Molar Refractivity: 125.6592 cm^3
• Polarizability: 49.73581 Å^3
• Polar Surface Area: 170.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds