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

• ChemBase ID: 202413
• Molecular Formular: C20H29N3O6S2
• Molecular Mass: 471.59076
• Monoisotopic Mass: 471.14977766
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)NCC(=O)O)CC1)CCSC)c1ccc(cc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)NCC(=O)O)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C20H29N3O6S2/c1-14-3-5-16(6-4-14)31(28,29)22-17(9-12-30-2)20(27)23-10-7-15(8-11-23)19(26)21-13-18(24)25/h3-6,15,17,22H,7-13H2,1-2H3,(H,21,26)(H,24,25)/t17-/m0/s1
• InChIKey: XXYWPGOFJCDZTI-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258323
• PubChem CID: 16400145

CALCULATED PROPERTIES

• Acid pKa: 3.6973376
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.1786088
• LogD (pH = 7.4): -2.684178
• Log P: 0.6227869
• Molar Refractivity: 118.622 cm^3
• Polarizability: 46.688473 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds