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

• ChemBase ID: 196169
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)cc2)C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C)Cc1ccccc1
• InChI: InChI=1S/C25H27NO6/c1-15-16(2)22(27)31-21-14-18(11-12-19(15)21)30-23(28)20(13-17-9-7-6-8-10-17)26-24(29)32-25(3,4)5/h6-12,14,20H,13H2,1-5H3,(H,26,29)/t20-/m0/s1
• InChIKey: CPIDTZUSZDPONQ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252079
• PubChem CID: 1800237

CALCULATED PROPERTIES

• Acid pKa: 12.958034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.878624
• LogD (pH = 7.4): 4.878623
• Log P: 4.878624
• Molar Refractivity: 118.6657 cm^3
• Polarizability: 46.36222 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