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

• ChemBase ID: 203314
• Molecular Formular: C21H31N3O6S
• Molecular Mass: 453.55234
• Monoisotopic Mass: 453.19335673
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N(CC(=O)O)C)CC1)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CC([C@@H](C(=O)N1CCC(CC1)C(=O)N(CC(=O)O)C)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H31N3O6S/c1-14(2)19(22-31(29,30)17-7-5-15(3)6-8-17)21(28)24-11-9-16(10-12-24)20(27)23(4)13-18(25)26/h5-8,14,16,19,22H,9-13H2,1-4H3,(H,25,26)/t19-/m0/s1
• InChIKey: SQJAIRYPUJNCHY-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259224
• PubChem CID: 1766122

CALCULATED PROPERTIES

• Acid pKa: 3.7801566
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6388536
• LogD (pH = 7.4): -2.1892774
• Log P: 1.0825298
• Molar Refractivity: 115.4256 cm^3
• Polarizability: 45.452507 Å^3
• Polar Surface Area: 124.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds