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

• ChemBase ID: 203381
• Molecular Formular: C23H34N4O7S
• Molecular Mass: 510.60366
• Monoisotopic Mass: 510.21482045
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)NCC(=O)NCC(=O)O)CC1)C(CC)C)c1ccc(cc1)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)NCC(=O)NCC(=O)O)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H34N4O7S/c1-4-16(3)21(26-35(33,34)18-7-5-15(2)6-8-18)23(32)27-11-9-17(10-12-27)22(31)25-13-19(28)24-14-20(29)30/h5-8,16-17,21,26H,4,9-14H2,1-3H3,(H,24,28)(H,25,31)(H,29,30)/t16?,21-/m0/s1
• InChIKey: VQCDQWOAFYVUMO-MRNPHLECSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259291
• PubChem CID: 16400707

CALCULATED PROPERTIES

• Acid pKa: 3.6248307
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.6732745
• LogD (pH = 7.4): -3.1364977
• Log P: 0.19813916
• Molar Refractivity: 127.9334 cm^3
• Polarizability: 50.394787 Å^3
• Polar Surface Area: 161.98 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds