2-amino-2-(4-sulfophenyl)propanoic acid

• ChemBase ID: 134227
• Molecular Formular: C9H11NO5S
• Molecular Mass: 245.25234
• Monoisotopic Mass: 245.03579346
• SMILES: CC(c1ccc(cc1)S(=O)(=O)O)(C(=O)O)N
• Canonical SMILES: OC(=O)C(c1ccc(cc1)S(=O)(=O)O)(N)C
• InChI: InChI=1S/C9H11NO5S/c1-9(10,8(11)12)6-2-4-7(5-3-6)16(13,14)15/h2-5H,10H2,1H3,(H,11,12)(H,13,14,15)
• InChIKey: MVDSFPIEJILRME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(4-sulfophenyl)propanoic acid
• IUPAC Traditional name: 2-amino-2-(4-sulfophenyl)propanoic acid
• Synonyms: MSPG; (±)-α-Methyl-(4-sulfonophenyl)glycine

Database IDs

• CAS Number: 169209-64-7
• MDL Number: MFCD00672652
• PubChem SID: 162228504
• PubChem CID: 3964410

CALCULATED PROPERTIES

• Acid pKa: -2.2552657
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.146199
• LogD (pH = 7.4): -4.245137
• Log P: -0.6340366
• Molar Refractivity: 55.6971 cm^3
• Polarizability: 22.599127 Å^3
• Polar Surface Area: 117.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - M5046

Biochem/physiol Actions
Antagonist at Group III metabotropic glutamate receptors.