2-[3-(3,4-dimethoxyphenyl)-3-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]propanamido]acetic acid

• ChemBase ID: 220370
• Molecular Formular: C27H30N2O9
• Molecular Mass: 526.5351
• Monoisotopic Mass: 526.19513055
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NC(CC(=O)NCC(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC(c1ccc(c(c1)OC)OC)CC(=O)NCC(=O)O
• InChI: InChI=1S/C27H30N2O9/c1-15-18-7-6-17(35-2)12-22(18)38-27(34)19(15)8-10-24(30)29-20(13-25(31)28-14-26(32)33)16-5-9-21(36-3)23(11-16)37-4/h5-7,9,11-12,20H,8,10,13-14H2,1-4H3,(H,28,31)(H,29,30)(H,32,33)
• InChIKey: BZKIBYKOHHLDEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3,4-dimethoxyphenyl)-3-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]propanamido]acetic acid
• IUPAC Traditional name: [3-(3,4-dimethoxyphenyl)-3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamido]propanamido]acetic acid

Database IDs

• PubChem SID: 164276280
• PubChem CID: 17572187

CALCULATED PROPERTIES

• Acid pKa: 3.327789
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.77162826
• LogD (pH = 7.4): -2.0352037
• Log P: 1.3848729
• Molar Refractivity: 135.0339 cm^3
• Polarizability: 52.456707 Å^3
• Polar Surface Area: 149.49 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds