3-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid

• ChemBase ID: 219349
• Molecular Formular: C16H20N2O6
• Molecular Mass: 336.3398
• Monoisotopic Mass: 336.13213637
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)N[C@H](C1=O)CCC(=O)O
• InChI: InChI=1S/C16H20N2O6/c1-23-12-5-3-10(9-13(12)24-2)7-8-18-15(21)11(17-16(18)22)4-6-14(19)20/h3,5,9,11H,4,6-8H2,1-2H3,(H,17,22)(H,19,20)/t11-/m0/s1
• InChIKey: CMBABQKQBSQPGS-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid
• IUPAC Traditional name: 3-[(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid

Database IDs

• PubChem SID: 164275259
• PubChem CID: 16409257

CALCULATED PROPERTIES

• Acid pKa: 3.9929836
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8293588
• LogD (pH = 7.4): -2.4762607
• Log P: 0.6868609
• Molar Refractivity: 83.5211 cm^3
• Polarizability: 32.430183 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds