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

• ChemBase ID: 202999
• Molecular Formular: C22H33N3O6S
• Molecular Mass: 467.57892
• Monoisotopic Mass: 467.20900679
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C)CC1)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)C)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H33N3O6S/c1-14(2)13-19(24-32(30,31)18-7-5-15(3)6-8-18)21(27)25-11-9-17(10-12-25)20(26)23-16(4)22(28)29/h5-8,14,16-17,19,24H,9-13H2,1-4H3,(H,23,26)(H,28,29)/t16-,19-/m0/s1
• InChIKey: JNGJXNRLSLWWMG-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258909
• PubChem CID: 16400478

CALCULATED PROPERTIES

• Acid pKa: 3.7380064
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.032124933
• LogD (pH = 7.4): -1.4959499
• Log P: 1.794233
• Molar Refractivity: 119.7008 cm^3
• Polarizability: 47.282356 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