2-amino-4-[imino(methyl)oxo-λ6-sulfanyl]butanoic acid

• ChemBase ID: 37091
• Molecular Formular: C5H12N2O3S
• Molecular Mass: 180.22538
• Monoisotopic Mass: 180.05686325
• SMILES: C(CC(N)C(=O)O)S(=O)(=N)C
• Canonical SMILES: OC(=O)C(CCS(=O)(=N)C)N
• InChI: InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)
• InChIKey: SXTAYKAGBXMACB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[imino(methyl)oxo-λ^6-sulfanyl]butanoic acid; 2-amino-4-[imino(methyl)oxo-$l^{6}-sulfanyl]butanoic acid
• IUPAC Traditional name: methionine sulfoximine
• Synonyms: DL-Methionine DL-sulfoximine; 2-Amino-4-(S-methylsulfonimidoyl)butanoic acid; DL-(3-Amino-3-carboxypropyl) methyl sulfoximine; DL-METHIONINE SULFOXIMINE

Database IDs

• CAS Number: 1982-67-8; 15985-39-4
• EC Number: 217-845-8
• MDL Number: MFCD00063094
• PubChem SID: 161000398; 24897337
• PubChem CID: 16118

CALCULATED PROPERTIES

• Acid pKa: 1.8865596
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.447861
• LogD (pH = 7.4): -4.453787
• Log P: -4.446533
• Molar Refractivity: 40.2168 cm^3
• Polarizability: 16.919283 Å^3
• Polar Surface Area: 104.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221-223°C

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: IRRITANT
• RTECS: WS3560000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

DETAILS

MP Biomedicals - 02195312

Crystalline