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

• ChemBase ID: 202623
• Molecular Formular: C25H31N3O6S
• Molecular Mass: 501.59514
• Monoisotopic Mass: 501.19335673
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N(CC(=O)O)C)CC1)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CN(C(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)C
• InChI: InChI=1S/C25H31N3O6S/c1-18-8-10-21(11-9-18)35(33,34)26-22(16-19-6-4-3-5-7-19)25(32)28-14-12-20(13-15-28)24(31)27(2)17-23(29)30/h3-11,20,22,26H,12-17H2,1-2H3,(H,29,30)/t22-/m0/s1
• InChIKey: JEHSXIGHOHQCKG-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258533
• PubChem CID: 16400260

CALCULATED PROPERTIES

• Acid pKa: 3.7801566
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.12997754
• LogD (pH = 7.4): -1.4204466
• Log P: 1.8513609
• Molar Refractivity: 131.049 cm^3
• Polarizability: 51.31752 Å^3
• Polar Surface Area: 124.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds