3-(4-fluorophenyl)-2-methyl-4-oxo-4H-chromen-7-yl (2S)-2-amino-3-methylbutanoate hydrochloride

• ChemBase ID: 182076
• Molecular Formular: C21H21ClFNO4
• Molecular Mass: 405.8471432
• Monoisotopic Mass: 405.11431406
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@@H](N)C(C)C)cc2)c1ccc(cc1)F.Cl
• Canonical SMILES: CC([C@@H](C(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc(cc1)F)C)N)C.Cl
• InChI: InChI=1S/C21H20FNO4.ClH/c1-11(2)19(23)21(25)27-15-8-9-16-17(10-15)26-12(3)18(20(16)24)13-4-6-14(22)7-5-13;/h4-11,19H,23H2,1-3H3;1H/t19-;/m0./s1
• InChIKey: AHEKFZMNMQFWST-FYZYNONXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-2-methyl-4-oxo-4H-chromen-7-yl (2S)-2-amino-3-methylbutanoate hydrochloride
• IUPAC Traditional name: 3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl (2S)-2-amino-3-methylbutanoate hydrochloride

Database IDs

• PubChem SID: 164237986
• PubChem CID: 52993224

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2121794
• LogD (pH = 7.4): 3.6402907
• Log P: 3.8217337
• Molar Refractivity: 99.7573 cm^3
• Polarizability: 38.2544 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds