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

• ChemBase ID: 200523
• Molecular Formular: C25H29N3O5S
• Molecular Mass: 483.57986
• Monoisotopic Mass: 483.18279204
• SMILES: S(=O)(=O)(N1[C@H](C(=O)N[C@@H](C(=O)OC)Cc2c[nH]c3c2cccc3)CCCC1)c1ccc(cc1)C
• Canonical SMILES: COC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H29N3O5S/c1-17-10-12-19(13-11-17)34(31,32)28-14-6-5-9-23(28)24(29)27-22(25(30)33-2)15-18-16-26-21-8-4-3-7-20(18)21/h3-4,7-8,10-13,16,22-23,26H,5-6,9,14-15H2,1-2H3,(H,27,29)/t22-,23+/m1/s1
• InChIKey: FESZYSFJGXZGNV-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256433
• PubChem CID: 16399655

CALCULATED PROPERTIES

• Acid pKa: 11.95023
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4448192
• LogD (pH = 7.4): 3.4448085
• Log P: 3.4448192
• Molar Refractivity: 128.7944 cm^3
• Polarizability: 51.821682 Å^3
• Polar Surface Area: 108.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds