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

• ChemBase ID: 203680
• 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](C(=O)O)CCC(=O)O)CC1)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CC([C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)CCC(=O)O)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H33N3O8S/c1-14(2)20(25-35(33,34)17-6-4-15(3)5-7-17)22(30)26-12-10-16(11-13-26)21(29)24-18(23(31)32)8-9-19(27)28/h4-7,14,16,18,20,25H,8-13H2,1-3H3,(H,24,29)(H,27,28)(H,31,32)/t18-,20-/m0/s1
• InChIKey: QNHHXNMNLXJQOK-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259590
• PubChem CID: 16400864

CALCULATED PROPERTIES

• Acid pKa: 3.478357
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.0683353
• LogD (pH = 7.4): -5.2260375
• Log P: 1.0744673
• Molar Refractivity: 125.8132 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