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

• ChemBase ID: 216281
• Molecular Formular: C15H18N2O5
• Molecular Mass: 306.31382
• Monoisotopic Mass: 306.12157169
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N[C@H](C1=O)CCC(=O)O
• InChI: InChI=1S/C15H18N2O5/c1-22-11-4-2-10(3-5-11)8-9-17-14(20)12(16-15(17)21)6-7-13(18)19/h2-5,12H,6-9H2,1H3,(H,16,21)(H,18,19)/t12-/m0/s1
• InChIKey: ICLUIIGOEHRLPK-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272191
• PubChem CID: 8015988

CALCULATED PROPERTIES

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 4.0306134
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6355815
• LogD (pH = 7.4): -2.2967467
• Log P: 0.8445322
• Molar Refractivity: 77.0579 cm^3
• Polarizability: 29.876478 Å^3
• Polar Surface Area: 95.94 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds