(2S)-2-[2-(7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]-3-phenylpropanoic acid

• ChemBase ID: 199488
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c12c(c(cc(=O)o1)CC(=O)N[C@H](C(=O)O)Cc1ccccc1)ccc(c2C)OC
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)cc2CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C22H21NO6/c1-13-18(28-2)9-8-16-15(12-20(25)29-21(13)16)11-19(24)23-17(22(26)27)10-14-6-4-3-5-7-14/h3-9,12,17H,10-11H2,1-2H3,(H,23,24)(H,26,27)/t17-/m0/s1
• InChIKey: XMUZJWQMFCEEEZ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[2-(7-methoxy-8-methyl-2-oxochromen-4-yl)acetamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164255398
• PubChem CID: 1803665

CALCULATED PROPERTIES

• Acid pKa: 3.4205675
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.61474353
• LogD (pH = 7.4): -0.71498626
• Log P: 2.6826386
• Molar Refractivity: 105.5178 cm^3
• Polarizability: 40.535934 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