6-oxo-6H-benzo[c]chromen-3-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylpentanoate

• ChemBase ID: 183092
• Molecular Formular: C27H25NO6
• Molecular Mass: 459.4905
• Monoisotopic Mass: 459.16818753
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OC(=O)[C@H](NC(=O)OCc1ccccc1)C(CC)C
• Canonical SMILES: CCC([C@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2cccc1)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C27H25NO6/c1-3-17(2)24(28-27(31)32-16-18-9-5-4-6-10-18)26(30)33-19-13-14-21-20-11-7-8-12-22(20)25(29)34-23(21)15-19/h4-15,17,24H,3,16H2,1-2H3,(H,28,31)/t17?,24-/m1/s1
• InChIKey: OFFNGASDRBRMOD-FZYLFJGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-6H-benzo[c]chromen-3-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylpentanoate
• IUPAC Traditional name: 6-oxobenzo[c]chromen-3-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-methylpentanoate

Database IDs

• PubChem SID: 164239002
• PubChem CID: 16395615

CALCULATED PROPERTIES

• Acid pKa: 12.941789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.6718974
• LogD (pH = 7.4): 5.6718965
• Log P: 5.6718974
• Molar Refractivity: 125.2017 cm^3
• Polarizability: 50.07115 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds