2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 197023
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: C(=O)([C@@H](NC(=O)OCc1ccccc1)C(C)C)Oc1cc2oc(=O)ccc2cc1
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C22H21NO6/c1-14(2)20(23-22(26)27-13-15-6-4-3-5-7-15)21(25)28-17-10-8-16-9-11-19(24)29-18(16)12-17/h3-12,14,20H,13H2,1-2H3,(H,23,26)/t20-/m0/s1
• InChIKey: BQQRQUQCMRJRHT-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252933
• PubChem CID: 1750164

CALCULATED PROPERTIES

• Acid pKa: 12.910146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.085361
• LogD (pH = 7.4): 4.08536
• Log P: 4.085361
• Molar Refractivity: 105.2102 cm^3
• Polarizability: 40.848495 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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