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

• ChemBase ID: 203844
• Molecular Formular: C21H31N3O6S
• Molecular Mass: 453.55234
• Monoisotopic Mass: 453.19335673
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)NCC(=O)O)CC1)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)NCC(=O)O)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H31N3O6S/c1-14(2)12-18(23-31(29,30)17-6-4-15(3)5-7-17)21(28)24-10-8-16(9-11-24)20(27)22-13-19(25)26/h4-7,14,16,18,23H,8-13H2,1-3H3,(H,22,27)(H,25,26)/t18-/m0/s1
• InChIKey: QTMISOCPEJDVSC-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259754
• PubChem CID: 16400961

CALCULATED PROPERTIES

• Acid pKa: 3.6973376
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.5759271
• LogD (pH = 7.4): -2.0814962
• Log P: 1.2254686
• Molar Refractivity: 115.2069 cm^3
• Polarizability: 45.452507 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds