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

• ChemBase ID: 198293
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)C
• InChI: InChI=1S/C25H27NO6/c1-15-19-12-11-18(30-22(27)16(2)26-24(29)32-25(3,4)5)14-21(19)31-23(28)20(15)13-17-9-7-6-8-10-17/h6-12,14,16H,13H2,1-5H3,(H,26,29)/t16-/m0/s1
• InChIKey: LDRAXLUYUCTCSF-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254203
• PubChem CID: 5581381

CALCULATED PROPERTIES

• Acid pKa: 12.846445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.80067
• LogD (pH = 7.4): 4.8006687
• Log P: 4.80067
• Molar Refractivity: 118.7427 cm^3
• Polarizability: 46.36174 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