4-methyl-2-oxo-2H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 180681
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)[C@H](NC(=O)OC(C)(C)C)Cc1ccccc1)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2C)Cc1ccccc1
• InChI: InChI=1S/C24H25NO6/c1-15-12-21(26)30-20-14-17(10-11-18(15)20)29-22(27)19(13-16-8-6-5-7-9-16)25-23(28)31-24(2,3)4/h5-12,14,19H,13H2,1-4H3,(H,25,28)/t19-/m1/s1
• InChIKey: OLTPQGGKFUMMJA-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 4-methyl-2-oxochromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

Database IDs

• PubChem SID: 164236591
• PubChem CID: 1632755

CALCULATED PROPERTIES

• Acid pKa: 13.017841
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.483073
• LogD (pH = 7.4): 4.4830723
• Log P: 4.483073
• Molar Refractivity: 114.3086 cm^3
• Polarizability: 44.524727 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds