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

• ChemBase ID: 203084
• Molecular Formular: C21H31N3O6S2
• Molecular Mass: 485.61734
• Monoisotopic Mass: 485.16542773
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N(CC(=O)O)C)CC1)CCSC)c1ccc(cc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N(CC(=O)O)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H31N3O6S2/c1-15-4-6-17(7-5-15)32(29,30)22-18(10-13-31-3)21(28)24-11-8-16(9-12-24)20(27)23(2)14-19(25)26/h4-7,16,18,22H,8-14H2,1-3H3,(H,25,26)/t18-/m0/s1
• InChIKey: NGHSRXAFOYURQR-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258994
• PubChem CID: 16400518

CALCULATED PROPERTIES

• Acid pKa: 3.7801566
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8749204
• LogD (pH = 7.4): -2.4253438
• Log P: 0.84646297
• Molar Refractivity: 123.5187 cm^3
• Polarizability: 48.51739 Å^3
• Polar Surface Area: 124.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds