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

• ChemBase ID: 184649
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)[C@H](NC(=O)OCc1ccccc1)C)C
• Canonical SMILES: O=C(N[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2C)C)OCc1ccccc1
• InChI: InChI=1S/C21H19NO6/c1-13-10-19(23)28-18-11-16(8-9-17(13)18)27-20(24)14(2)22-21(25)26-12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,22,25)/t14-/m1/s1
• InChIKey: VUVOSBVHCOOTCP-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240559
• PubChem CID: 983958

CALCULATED PROPERTIES

• Acid pKa: 12.885564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4972603
• LogD (pH = 7.4): 3.4972591
• Log P: 3.4972603
• Molar Refractivity: 100.4966 cm^3
• Polarizability: 39.012257 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds