3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanoic acid

• ChemBase ID: 219093
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)O)CCc1ccccc1
• Canonical SMILES: OC(=O)CC[C@@H]1NC(=O)N(C1=O)CCc1ccccc1
• InChI: InChI=1S/C14H16N2O4/c17-12(18)7-6-11-13(19)16(14(20)15-11)9-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,20)(H,17,18)/t11-/m0/s1
• InChIKey: HUYGOICTAVMQIF-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275003
• PubChem CID: 16409012

CALCULATED PROPERTIES

• Acid pKa: 4.0422606
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.46674925
• LogD (pH = 7.4): -2.1321409
• Log P: 1.0022035
• Molar Refractivity: 70.5947 cm^3
• Polarizability: 27.32732 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds