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

• ChemBase ID: 203889
• 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)C(CC)C)c1ccc(cc1)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N(CC(=O)O)C)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H33N3O6S/c1-5-16(3)20(23-32(30,31)18-8-6-15(2)7-9-18)22(29)25-12-10-17(11-13-25)21(28)24(4)14-19(26)27/h6-9,16-17,20,23H,5,10-14H2,1-4H3,(H,26,27)/t16?,20-/m0/s1
• InChIKey: XHDMZPRSSGUXHS-FZCLLLDFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259799
• PubChem CID: 16400988

CALCULATED PROPERTIES

• Acid pKa: 3.7801566
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.19428493
• LogD (pH = 7.4): -1.7447089
• Log P: 1.5270984
• Molar Refractivity: 120.0266 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: Rare Derivatives of Natural Compounds