methyl (2R)-3-(1H-indol-3-yl)-2-{[1-(4-methylbenzenesulfonyl)piperidin-3-yl]formamido}propanoate

• ChemBase ID: 187351
• Molecular Formular: C25H29N3O5S
• Molecular Mass: 483.57986
• Monoisotopic Mass: 483.18279204
• SMILES: S(=O)(=O)(N1CC(C(=O)N[C@@H](C(=O)OC)Cc2c[nH]c3c2cccc3)CCC1)c1ccc(cc1)C
• Canonical SMILES: COC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)C1CCCN(C1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H29N3O5S/c1-17-9-11-20(12-10-17)34(31,32)28-13-5-6-18(16-28)24(29)27-23(25(30)33-2)14-19-15-26-22-8-4-3-7-21(19)22/h3-4,7-12,15,18,23,26H,5-6,13-14,16H2,1-2H3,(H,27,29)/t18?,23-/m1/s1
• InChIKey: LGMGLBCCVFFSHU-WBPHRXDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-3-(1H-indol-3-yl)-2-{[1-(4-methylbenzenesulfonyl)piperidin-3-yl]formamido}propanoate
• IUPAC Traditional name: methyl (2R)-3-(1H-indol-3-yl)-2-{[1-(4-methylbenzenesulfonyl)piperidin-3-yl]formamido}propanoate

Database IDs

• PubChem SID: 164243261
• PubChem CID: 16396802

CALCULATED PROPERTIES

• Acid pKa: 11.997284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1335313
• LogD (pH = 7.4): 3.1335218
• Log P: 3.1335316
• Molar Refractivity: 129.0504 cm^3
• Polarizability: 51.821774 Å^3
• Polar Surface Area: 108.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Diastereomers
• Classification: Rare Derivatives of Natural Compounds