3,4,7-trimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 195883
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C25H27NO6/c1-14(2)22(26-25(29)30-13-18-9-7-6-8-10-18)24(28)32-20-12-15(3)11-19-21(20)16(4)17(5)23(27)31-19/h6-12,14,22H,13H2,1-5H3,(H,26,29)/t22-/m0/s1
• InChIKey: PGNOOHBXSADRRU-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 3,4,7-trimethyl-2-oxochromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

Database IDs

• PubChem SID: 164251793
• PubChem CID: 1799585

CALCULATED PROPERTIES

• Acid pKa: 13.08569
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2937274
• LogD (pH = 7.4): 5.293727
• Log P: 5.2937274
• Molar Refractivity: 118.8905 cm^3
• Polarizability: 46.28494 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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