(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]-3-phenylpropanoic acid

• ChemBase ID: 200928
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C23H23NO6/c1-13-16-8-10-19(25)14(2)21(16)30-23(29)17(13)9-11-20(26)24-18(22(27)28)12-15-6-4-3-5-7-15/h3-8,10,18,25H,9,11-12H2,1-2H3,(H,24,26)(H,27,28)/t18-/m0/s1
• InChIKey: CIZPNLRUFPYKHO-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164256838
• PubChem CID: 6851436

CALCULATED PROPERTIES

• Acid pKa: 3.6359918
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5154176
• LogD (pH = 7.4): -0.013848649
• Log P: 3.3768637
• Molar Refractivity: 109.9936 cm^3
• Polarizability: 42.301456 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds