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

• ChemBase ID: 182147
• Molecular Formular: C30H29NO7
• Molecular Mass: 515.55376
• Monoisotopic Mass: 515.19440227
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@H](NC(=O)OCc1ccccc1)C(CC)C)cc2)Oc1ccccc1
• Canonical SMILES: CCC([C@H](C(=O)Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C30H29NO7/c1-4-19(2)26(31-30(34)35-18-21-11-7-5-8-12-21)29(33)38-23-15-16-24-25(17-23)36-20(3)28(27(24)32)37-22-13-9-6-10-14-22/h5-17,19,26H,4,18H2,1-3H3,(H,31,34)/t19?,26-/m1/s1
• InChIKey: BPGMOGYFTHUTSN-COTLDPOVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238057
• PubChem CID: 16395370

CALCULATED PROPERTIES

• Acid pKa: 12.83309
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.1751513
• LogD (pH = 7.4): 6.17515
• Log P: 6.1751513
• Molar Refractivity: 141.5971 cm^3
• Polarizability: 54.691822 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds