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

• ChemBase ID: 196488
• Molecular Formular: C27H28N2O6
• Molecular Mass: 476.52102
• Monoisotopic Mass: 476.19473663
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H28N2O6/c1-15-12-23(30)34-24-16(2)22(11-10-18(15)24)33-25(31)21(29-26(32)35-27(3,4)5)13-17-14-28-20-9-7-6-8-19(17)20/h6-12,14,21,28H,13H2,1-5H3,(H,29,32)/t21-/m0/s1
• InChIKey: RVJDFKXQQGKWPR-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252398
• PubChem CID: 1801010

CALCULATED PROPERTIES

• Acid pKa: 13.1698675
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.095257
• LogD (pH = 7.4): 5.095256
• Log P: 5.095257
• Molar Refractivity: 130.4363 cm^3
• Polarizability: 51.475433 Å^3
• Polar Surface Area: 106.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds