(2S)-2-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-phenylpropanoic acid

• ChemBase ID: 198404
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C22H21NO6/c1-13-16-9-8-15(28-2)11-19(16)29-22(27)17(13)12-20(24)23-18(21(25)26)10-14-6-4-3-5-7-14/h3-9,11,18H,10,12H2,1-2H3,(H,23,24)(H,25,26)/t18-/m0/s1
• InChIKey: PORWTOZSKGAELS-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164254314
• PubChem CID: 1802260

CALCULATED PROPERTIES

• Acid pKa: 3.4933753
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.566724
• LogD (pH = 7.4): -0.8125858
• Log P: 2.5647676
• Molar Refractivity: 104.8337 cm^3
• Polarizability: 40.609066 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds