(2R)-2-{2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}-3-phenylpropanoic acid

• ChemBase ID: 215796
• Molecular Formular: C23H22N2O7
• Molecular Mass: 438.42998
• Monoisotopic Mass: 438.14270105
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCC(=O)N[C@@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NCC(=O)N[C@@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C23H22N2O7/c1-13-16-8-7-15(26)10-19(16)32-23(31)17(13)11-20(27)24-12-21(28)25-18(22(29)30)9-14-5-3-2-4-6-14/h2-8,10,18,26H,9,11-12H2,1H3,(H,24,27)(H,25,28)(H,29,30)/t18-/m1/s1
• InChIKey: JTQLALMTODKNTM-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271706
• PubChem CID: 16406347

CALCULATED PROPERTIES

• Acid pKa: 3.8030605
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.38793215
• LogD (pH = 7.4): -2.1014402
• Log P: 1.3135904
• Molar Refractivity: 113.1549 cm^3
• Polarizability: 43.637352 Å^3
• Polar Surface Area: 142.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds