(2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-phenylpropanoic acid

• ChemBase ID: 205517
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)N[C@H](C(=O)O)Cc1ccccc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C22H21NO6/c1-12-8-17(24)20-13(2)15(22(28)29-18(20)9-12)11-19(25)23-16(21(26)27)10-14-6-4-3-5-7-14/h3-9,16,24H,10-11H2,1-2H3,(H,23,25)(H,26,27)/t16-/m0/s1
• InChIKey: RTXHXLWWUGSESJ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164261427
• PubChem CID: 6851271

CALCULATED PROPERTIES

• Acid pKa: 3.3750358
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8179229
• LogD (pH = 7.4): -0.6650036
• Log P: 2.932295
• Molar Refractivity: 105.3926 cm^3
• Polarizability: 40.466366 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds