2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetic acid

• ChemBase ID: 132041
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: c1ccc(cc1)N1C(=O)C(NC1=S)CC(=O)O
• Canonical SMILES: OC(=O)CC1NC(=S)N(C1=O)c1ccccc1
• InChI: InChI=1S/C11H10N2O3S/c14-9(15)6-8-10(16)13(11(17)12-8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,17)(H,14,15)
• InChIKey: NFUCNAREVSTFNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetic acid
• IUPAC Traditional name: aspartic phenylthiohydantoin
• Synonyms: PTH-aspartic acid

Database IDs

• CAS Number: 5624-13-5
• EC Number: 227-055-5
• MDL Number: MFCD00038430
• PubChem SID: 162226318
• PubChem CID: 2871997

CALCULATED PROPERTIES

• Acid pKa: 4.1944046
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.07574666
• LogD (pH = 7.4): -1.7890432
• Log P: 1.248236
• Molar Refractivity: 64.2406 cm^3
• Polarizability: 25.11888 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: NI8720800
• German water hazard class: 3