4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 198062
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2)Cc1ccccc1
• InChI: InChI=1S/C25H27NO6/c1-15-11-19-22(16(2)13-21(27)30-19)20(12-15)31-23(28)18(14-17-9-7-6-8-10-17)26-24(29)32-25(3,4)5/h6-13,18H,14H2,1-5H3,(H,26,29)/t18-/m0/s1
• InChIKey: KYTXIISCVSBQEB-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 4,7-dimethyl-2-oxochromen-5-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

Database IDs

• PubChem SID: 164253972
• PubChem CID: 1752344

CALCULATED PROPERTIES

• Acid pKa: 13.094078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.996495
• LogD (pH = 7.4): 4.996494
• Log P: 4.996495
• Molar Refractivity: 119.3498 cm^3
• Polarizability: 46.288883 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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