4-methyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 184935
• Molecular Formular: C26H26N2O6
• Molecular Mass: 462.49444
• Monoisotopic Mass: 462.17908656
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)C(NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)Oc1ccc2c(c1)oc(=O)cc2C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H26N2O6/c1-15-11-23(29)33-22-13-17(9-10-18(15)22)32-24(30)21(28-25(31)34-26(2,3)4)12-16-14-27-20-8-6-5-7-19(16)20/h5-11,13-14,21,27H,12H2,1-4H3,(H,28,31)
• InChIKey: BLYQHRIXXRXQAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: 4-methyl-2-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164240845
• PubChem CID: 4435537

CALCULATED PROPERTIES

• Acid pKa: 13.102544
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5818353
• LogD (pH = 7.4): 4.581835
• Log P: 4.5818353
• Molar Refractivity: 125.3951 cm^3
• Polarizability: 49.7095 Å^3
• Polar Surface Area: 106.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: *-L-isomers
• Classification: Rare Derivatives of Natural Compounds