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

• ChemBase ID: 182762
• Molecular Formular: C25H22ClNO5
• Molecular Mass: 451.89888
• Monoisotopic Mass: 451.11865049
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@@H](Cc1ccccc1)N)cc2)Oc1ccccc1.Cl
• Canonical SMILES: N[C@@H](C(=O)Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C)Cc1ccccc1.Cl
• InChI: InChI=1S/C25H21NO5.ClH/c1-16-24(30-18-10-6-3-7-11-18)23(27)20-13-12-19(15-22(20)29-16)31-25(28)21(26)14-17-8-4-2-5-9-17;/h2-13,15,21H,14,26H2,1H3;1H/t21-;/m1./s1
• InChIKey: IUVAIYUVMWALMR-ZMBIFBSDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238672
• PubChem CID: 52993268

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0669627
• LogD (pH = 7.4): 4.2485313
• Log P: 4.336803
• Molar Refractivity: 116.9395 cm^3
• Polarizability: 45.10239 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: Rare Derivatives of Natural Compounds