3,4-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 198119
• Molecular Formular: C28H25NO6
• Molecular Mass: 471.5012
• Monoisotopic Mass: 471.16818753
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1ccccc1)cc2)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C28H25NO6/c1-18-19(2)26(30)35-25-16-22(13-14-23(18)25)34-27(31)24(15-20-9-5-3-6-10-20)29-28(32)33-17-21-11-7-4-8-12-21/h3-14,16,24H,15,17H2,1-2H3,(H,29,32)/t24-/m0/s1
• InChIKey: OIYYQPGDTBTMJX-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 3,4-dimethyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

Database IDs

• PubChem SID: 164254029
• PubChem CID: 1752465

CALCULATED PROPERTIES

• Acid pKa: 12.928579
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.549137
• LogD (pH = 7.4): 5.549136
• Log P: 5.549137
• Molar Refractivity: 129.4727 cm^3
• Polarizability: 50.418045 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds