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

• ChemBase ID: 202988
• Molecular Formular: C22H33N3O6S
• Molecular Mass: 467.57892
• Monoisotopic Mass: 467.20900679
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N(CC(=O)O)C)CC1)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N(CC(=O)O)C)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H33N3O6S/c1-15(2)13-19(23-32(30,31)18-7-5-16(3)6-8-18)22(29)25-11-9-17(10-12-25)21(28)24(4)14-20(26)27/h5-8,15,17,19,23H,9-14H2,1-4H3,(H,26,27)/t19-/m0/s1
• InChIKey: AZQHUAVFNCVDDR-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258898
• PubChem CID: 16400472

CALCULATED PROPERTIES

• Acid pKa: 3.7801566
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.27223867
• LogD (pH = 7.4): -1.8226618
• Log P: 1.4491447
• Molar Refractivity: 120.1036 cm^3
• Polarizability: 47.282356 Å^3
• Polar Surface Area: 124.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds