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

• ChemBase ID: 195365
• Molecular Formular: C22H20ClNO6
• Molecular Mass: 429.8503
• Monoisotopic Mass: 429.09791505
• SMILES: c1(c2c(oc(=O)c1C)cc(OC(=O)[C@@H](NC(=O)OCc1ccccc1)C)c(c2)Cl)C
• Canonical SMILES: C[C@@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1Cl)C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C22H20ClNO6/c1-12-13(2)20(25)29-18-10-19(17(23)9-16(12)18)30-21(26)14(3)24-22(27)28-11-15-7-5-4-6-8-15/h4-10,14H,11H2,1-3H3,(H,24,27)/t14-/m0/s1
• InChIKey: BYKZVBPAFQPEIQ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251275
• PubChem CID: 5571302

CALCULATED PROPERTIES

• Acid pKa: 12.214679
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4968557
• LogD (pH = 7.4): 4.4968495
• Log P: 4.4968557
• Molar Refractivity: 109.6585 cm^3
• Polarizability: 42.774055 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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