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

• ChemBase ID: 203635
• Molecular Formular: C22H32N4O7S
• Molecular Mass: 496.57708
• Monoisotopic Mass: 496.19917038
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)NCC(=O)NCC(=O)O)CC1)C(C)C)c1ccc(cc1)C
• Canonical SMILES: O=C(NCC(=O)O)CNC(=O)C1CCN(CC1)C(=O)[C@H](C(C)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H32N4O7S/c1-14(2)20(25-34(32,33)17-6-4-15(3)5-7-17)22(31)26-10-8-16(9-11-26)21(30)24-12-18(27)23-13-19(28)29/h4-7,14,16,20,25H,8-13H2,1-3H3,(H,23,27)(H,24,30)(H,28,29)/t20-/m0/s1
• InChIKey: DXPDAQIXUBJOCI-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259545
• PubChem CID: 16400838

CALCULATED PROPERTIES

• Acid pKa: 3.6248307
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.1178432
• LogD (pH = 7.4): -3.581066
• Log P: -0.2464295
• Molar Refractivity: 123.3324 cm^3
• Polarizability: 48.568405 Å^3
• Polar Surface Area: 161.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds