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

• ChemBase ID: 199206
• Molecular Formular: C23H23NO7
• Molecular Mass: 425.43122
• Monoisotopic Mass: 425.14745208
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(cc1)O)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C23H23NO7/c1-12-16-7-9-19(26)13(2)21(16)31-23(30)17(12)8-10-20(27)24-18(22(28)29)11-14-3-5-15(25)6-4-14/h3-7,9,18,25-26H,8,10-11H2,1-2H3,(H,24,27)(H,28,29)/t18-/m0/s1
• InChIKey: TYXJXETWIBYAQJ-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-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]-3-(4-hydroxyphenyl)propanoic acid

Database IDs

• PubChem SID: 164255116
• PubChem CID: 6851176

CALCULATED PROPERTIES

• Acid pKa: 3.4436417
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.0266378
• LogD (pH = 7.4): -0.38212243
• Log P: 3.0732985
• Molar Refractivity: 111.9745 cm^3
• Polarizability: 42.936687 Å^3
• Polar Surface Area: 133.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds