3-(2,4-dichlorophenoxy)-4-oxo-4H-chromen-7-yl (2R)-2-amino-3-methylpentanoate hydrochloride

• ChemBase ID: 200587
• Molecular Formular: C21H20Cl3NO5
• Molecular Mass: 472.7462
• Monoisotopic Mass: 471.04070579
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](N)C(CC)C)cc2)Oc1c(cc(cc1)Cl)Cl.Cl
• Canonical SMILES: CCC([C@H](C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1Cl)Cl)N)C.Cl
• InChI: InChI=1S/C21H19Cl2NO5.ClH/c1-3-11(2)19(24)21(26)28-13-5-6-14-17(9-13)27-10-18(20(14)25)29-16-7-4-12(22)8-15(16)23;/h4-11,19H,3,24H2,1-2H3;1H/t11?,19-;/m1./s1
• InChIKey: RVZAMYZTIZHMBC-DMGNZESISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dichlorophenoxy)-4-oxo-4H-chromen-7-yl (2R)-2-amino-3-methylpentanoate hydrochloride
• IUPAC Traditional name: 3-(2,4-dichlorophenoxy)-4-oxochromen-7-yl (2R)-2-amino-3-methylpentanoate hydrochloride

Database IDs

• PubChem SID: 164256497
• PubChem CID: 52993886

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.416367
• LogD (pH = 7.4): 4.8397737
• Log P: 5.0185575
• Molar Refractivity: 109.7076 cm^3
• Polarizability: 43.014393 Å^3
• Polar Surface Area: 87.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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