4-oxo-3-phenoxy-4H-chromen-7-yl 2-amino-3-methylpentanoate hydrochloride

• ChemBase ID: 184511
• Molecular Formular: C21H22ClNO5
• Molecular Mass: 403.85608
• Monoisotopic Mass: 403.11865049
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C(N)C(CC)C)cc2)Oc1ccccc1.Cl
• Canonical SMILES: CCC(C(C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1)N)C.Cl
• InChI: InChI=1S/C21H21NO5.ClH/c1-3-13(2)19(22)21(24)27-15-9-10-16-17(11-15)25-12-18(20(16)23)26-14-7-5-4-6-8-14;/h4-13,19H,3,22H2,1-2H3;1H
• InChIKey: FBMDCKCCGVEAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-phenoxy-4H-chromen-7-yl 2-amino-3-methylpentanoate hydrochloride
• IUPAC Traditional name: 4-oxo-3-phenoxychromen-7-yl 2-amino-3-methylpentanoate hydrochloride

Database IDs

• PubChem SID: 164240421
• PubChem CID: 52993375

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2082777
• LogD (pH = 7.4): 3.6316843
• Log P: 3.810468
• Molar Refractivity: 100.098 cm^3
• Polarizability: 39.19658 Å^3
• Polar Surface Area: 87.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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