4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 196091
• Molecular Formular: C27H23NO7
• Molecular Mass: 473.47402
• Monoisotopic Mass: 473.14745208
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)[C@@H](NC(=O)OCc1ccccc1)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C27H23NO7/c1-17(28-27(31)33-16-18-6-4-3-5-7-18)26(30)34-21-12-13-22-23(15-25(29)35-24(22)14-21)19-8-10-20(32-2)11-9-19/h3-15,17H,16H2,1-2H3,(H,28,31)/t17-/m0/s1
• InChIKey: BXPXLANESICADT-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4-(4-methoxyphenyl)-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164252001
• PubChem CID: 1800059

CALCULATED PROPERTIES

• Acid pKa: 12.745244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.473393
• LogD (pH = 7.4): 4.4733915
• Log P: 4.473393
• Molar Refractivity: 136.2305 cm^3
• Polarizability: 49.259396 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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