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

• ChemBase ID: 218654
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CC[C@@H]1NC(=O)N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C13H14N2O4/c16-11(17)7-6-10-12(18)15(13(19)14-10)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,19)(H,16,17)/t10-/m0/s1
• InChIKey: ZHVHYSXUNVLQON-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274564
• PubChem CID: 16408607

CALCULATED PROPERTIES

• Acid pKa: 4.0574646
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7408528
• LogD (pH = 7.4): -2.4116638
• Log P: 0.7135422
• Molar Refractivity: 65.8397 cm^3
• Polarizability: 25.497643 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds