2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 181700
• Molecular Formular: C29H27NO7
• Molecular Mass: 501.52718
• Monoisotopic Mass: 501.17875221
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)cc2)Oc1ccccc1
• Canonical SMILES: O=C(N[C@@H](C(=O)Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C29H27NO7/c1-18(2)25(30-29(33)34-17-20-10-6-4-7-11-20)28(32)37-22-14-15-23-24(16-22)35-19(3)27(26(23)31)36-21-12-8-5-9-13-21/h4-16,18,25H,17H2,1-3H3,(H,30,33)/t25-/m1/s1
• InChIKey: UMJNJVCMQYDKTM-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 2-methyl-4-oxo-3-phenoxychromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

Database IDs

• PubChem SID: 164237610
• PubChem CID: 1287026

CALCULATED PROPERTIES

• Acid pKa: 12.780558
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.7305827
• LogD (pH = 7.4): 5.7305813
• Log P: 5.7305827
• Molar Refractivity: 136.9961 cm^3
• Polarizability: 52.853268 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds