(2S)-2-[(2S)-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanamido]-2-phenylacetic acid

• ChemBase ID: 220451
• Molecular Formular: C23H22N2O7
• Molecular Mass: 438.42998
• Monoisotopic Mass: 438.14270105
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)c1ccccc1)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)N[C@@H](c1ccccc1)C(=O)O)C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C23H22N2O7/c1-13-10-20(27)32-18-11-16(8-9-17(13)18)31-12-19(26)24-14(2)22(28)25-21(23(29)30)15-6-4-3-5-7-15/h3-11,14,21H,12H2,1-2H3,(H,24,26)(H,25,28)(H,29,30)/t14-,21-/m0/s1
• InChIKey: QHHBVIGRDJSDLL-QKKBWIMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanamido]-2-phenylacetic acid
• IUPAC Traditional name: (S)-[(2S)-2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamido}propanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164276361
• PubChem CID: 17572255

CALCULATED PROPERTIES

• Acid pKa: 3.5326898
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.26253223
• LogD (pH = 7.4): -1.6676846
• Log P: 1.6976935
• Molar Refractivity: 112.8372 cm^3
• Polarizability: 43.702408 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds