(2S)-2-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-phenylpropanoic acid

• ChemBase ID: 206863
• Molecular Formular: C21H18ClNO6
• Molecular Mass: 415.82372
• Monoisotopic Mass: 415.08226498
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C21H18ClNO6/c1-11-13-8-15(22)17(24)10-18(13)29-21(28)14(11)9-19(25)23-16(20(26)27)7-12-5-3-2-4-6-12/h2-6,8,10,16,24H,7,9H2,1H3,(H,23,25)(H,26,27)/t16-/m0/s1
• InChIKey: DWJFDEHOWMWGRE-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164262773
• PubChem CID: 6851290

CALCULATED PROPERTIES

• Acid pKa: 3.4104135
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8697311
• LogD (pH = 7.4): -1.5440731
• Log P: 3.0229182
• Molar Refractivity: 105.1562 cm^3
• Polarizability: 40.635914 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