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

• ChemBase ID: 219132
• Molecular Formular: C13H14N2O5
• Molecular Mass: 278.26066
• Monoisotopic Mass: 278.09027156
• SMILES: N1(C(=O)N[C@H](C1=O)CC(=O)O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N[C@H](C1=O)CC(=O)O
• InChI: InChI=1S/C13H14N2O5/c1-20-9-4-2-8(3-5-9)7-15-12(18)10(6-11(16)17)14-13(15)19/h2-5,10H,6-7H2,1H3,(H,14,19)(H,16,17)/t10-/m0/s1
• InChIKey: YNZIDRBYLJOMPS-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275042
• PubChem CID: 16409051

CALCULATED PROPERTIES

• Acid pKa: 3.8949933
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.343312
• LogD (pH = 7.4): -2.948994
• Log P: 0.26720977
• Molar Refractivity: 67.5479 cm^3
• Polarizability: 26.226675 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds