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

• ChemBase ID: 219016
• Molecular Formular: C14H16N2O5
• Molecular Mass: 292.28724
• Monoisotopic Mass: 292.10592162
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N[C@H](C1=O)CCC(=O)O
• InChI: InChI=1S/C14H16N2O5/c1-21-10-4-2-9(3-5-10)8-16-13(19)11(15-14(16)20)6-7-12(17)18/h2-5,11H,6-8H2,1H3,(H,15,20)(H,17,18)/t11-/m0/s1
• InChIKey: RYXFIOOGKNWBIR-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274926
• PubChem CID: 16408943

CALCULATED PROPERTIES

• Acid pKa: 3.963922
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9882783
• LogD (pH = 7.4): -2.6235538
• Log P: 0.555871
• Molar Refractivity: 72.3029 cm^3
• Polarizability: 28.049362 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds