3-benzyl-6-chloro-4-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 196249
• Molecular Formular: C30H28ClNO6
• Molecular Mass: 533.99942
• Monoisotopic Mass: 533.1605153
• SMILES: c1(c(c2c(oc1=O)cc(OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)c(c2)Cl)C)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1Cl)C)Cc1ccccc1)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C30H28ClNO6/c1-18(2)27(32-30(35)36-17-21-12-8-5-9-13-21)29(34)38-26-16-25-22(15-24(26)31)19(3)23(28(33)37-25)14-20-10-6-4-7-11-20/h4-13,15-16,18,27H,14,17H2,1-3H3,(H,32,35)/t27-/m0/s1
• InChIKey: JOBPCVYDRHPLGN-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-6-chloro-4-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

Database IDs

• PubChem SID: 164252159
• PubChem CID: 1800408

CALCULATED PROPERTIES

• Acid pKa: 12.301783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.9627233
• LogD (pH = 7.4): 6.9627185
• Log P: 6.9627233
• Molar Refractivity: 143.3501 cm^3
• Polarizability: 55.9972 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