(2S)-2-[(3aS,6aR)-2,5-dioxo-octahydroimidazo[4,5-d]imidazolidin-1-yl]-3-phenylpropanoic acid

• ChemBase ID: 190596
• Molecular Formular: C13H14N4O4
• Molecular Mass: 290.27466
• Monoisotopic Mass: 290.10150495
• SMILES: N1(C(=O)N[C@H]2[C@@H]1NC(=O)N2)[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C1N[C@@H]2[C@H](N1)N(C(=O)N2)[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C13H14N4O4/c18-11(19)8(6-7-4-2-1-3-5-7)17-10-9(15-13(17)21)14-12(20)16-10/h1-5,8-10H,6H2,(H,15,21)(H,18,19)(H2,14,16,20)/t8-,9-,10+/m0/s1
• InChIKey: KQWXKPHPXIJLNH-LPEHRKFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(3aS,6aR)-2,5-dioxo-octahydroimidazo[4,5-d]imidazolidin-1-yl]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(3aS,6aR)-2,5-dioxo-tetrahydro-3H-imidazo[4,5-d]imidazolidin-1-yl]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164246506
• PubChem CID: 6544804

CALCULATED PROPERTIES

• Acid pKa: 3.6980157
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.5697562
• LogD (pH = 7.4): -3.075312
• Log P: 0.23096783
• Molar Refractivity: 69.5344 cm^3
• Polarizability: 27.116602 Å^3
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds