(2R)-2-[3-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-2-phenylacetic acid

• ChemBase ID: 220676
• Molecular Formular: C23H23NO7
• Molecular Mass: 425.43122
• Monoisotopic Mass: 425.14745208
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CCC(=O)N[C@@H](C(=O)O)c1ccccc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CCC(=O)N[C@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C23H23NO7/c1-13-15-9-11-17(29-2)21(30-3)20(15)31-23(28)16(13)10-12-18(25)24-19(22(26)27)14-7-5-4-6-8-14/h4-9,11,19H,10,12H2,1-3H3,(H,24,25)(H,26,27)/t19-/m1/s1
• InChIKey: AERCIJASRHZSIZ-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[3-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-2-phenylacetic acid
• IUPAC Traditional name: (R)-[3-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)propanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164276586
• PubChem CID: 42506697

CALCULATED PROPERTIES

• Acid pKa: 3.4374893
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.51130813
• LogD (pH = 7.4): -0.8301326
• Log P: 2.563004
• Molar Refractivity: 111.1429 cm^3
• Polarizability: 43.148293 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds