4-oxo-3-phenoxy-4H-chromen-7-yl (2R)-2-amino-3-methylbutanoate hydrochloride

• ChemBase ID: 184711
• Molecular Formular: C20H20ClNO5
• Molecular Mass: 389.8295
• Monoisotopic Mass: 389.10300043
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](N)C(C)C)cc2)Oc1ccccc1.Cl
• Canonical SMILES: CC([C@H](C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1)N)C.Cl
• InChI: InChI=1S/C20H19NO5.ClH/c1-12(2)18(21)20(23)26-14-8-9-15-16(10-14)24-11-17(19(15)22)25-13-6-4-3-5-7-13;/h3-12,18H,21H2,1-2H3;1H/t18-;/m1./s1
• InChIKey: DOKTVYKXMDBZBJ-GMUIIQOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-phenoxy-4H-chromen-7-yl (2R)-2-amino-3-methylbutanoate hydrochloride
• IUPAC Traditional name: 4-oxo-3-phenoxychromen-7-yl (2R)-2-amino-3-methylbutanoate hydrochloride

Database IDs

• PubChem SID: 164240621
• PubChem CID: 52993387

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.756345
• LogD (pH = 7.4): 3.1844563
• Log P: 3.3658993
• Molar Refractivity: 95.497 cm^3
• Polarizability: 37.35756 Å^3
• Polar Surface Area: 87.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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