3,4,8-trimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 198240
• Molecular Formular: C28H30N2O6
• Molecular Mass: 490.5476
• Monoisotopic Mass: 490.21038669
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H30N2O6/c1-15-16(2)25(31)35-24-17(3)23(12-11-19(15)24)34-26(32)22(30-27(33)36-28(4,5)6)13-18-14-29-21-10-8-7-9-20(18)21/h7-12,14,22,29H,13H2,1-6H3,(H,30,33)/t22-/m0/s1
• InChIKey: BUUXHRZWJCYZMA-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,8-trimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: 3,4,8-trimethyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164254150
• PubChem CID: 1752753

CALCULATED PROPERTIES

• Acid pKa: 13.112219
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.490807
• LogD (pH = 7.4): 5.4908066
• Log P: 5.490807
• Molar Refractivity: 134.7934 cm^3
• Polarizability: 53.31589 Å^3
• Polar Surface Area: 106.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds