3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 198180
• Molecular Formular: C31H31NO6
• Molecular Mass: 513.58094
• Monoisotopic Mass: 513.21513772
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C31H31NO6/c1-19(2)27(32-31(35)36-18-23-13-9-6-10-14-23)30(34)37-26-16-15-24-20(3)25(17-22-11-7-5-8-12-22)29(33)38-28(24)21(26)4/h5-16,19,27H,17-18H2,1-4H3,(H,32,35)/t27-/m0/s1
• InChIKey: PMZARCFIAXGYEC-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

Database IDs

• PubChem SID: 164254090
• PubChem CID: 1752622

CALCULATED PROPERTIES

• Acid pKa: 12.979249
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.8721004
• LogD (pH = 7.4): 6.8720994
• Log P: 6.8721004
• Molar Refractivity: 143.5865 cm^3
• Polarizability: 55.864754 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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