(2S)-2-amino-4-methanesulfonylbutanoic acid

• ChemBase ID: 102601
• Molecular Formular: C5H11NO4S
• Molecular Mass: 181.21014
• Monoisotopic Mass: 181.04087884
• SMILES: CS(=O)(=O)CC[C@H](N)C(=O)O
• Canonical SMILES: OC(=O)[C@H](CCS(=O)(=O)C)N
• InChI: InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
• InChIKey: UCUNFLYVYCGDHP-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-methanesulfonylbutanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-methanesulfonylbutanoic acid
• Synonyms: L-2-Amino-4-(methylsulfonyl)butanoic acid; L-METHIONINE SULFONE; L-Methionine sulfone; H-Met(O2)-OH; L-蛋氨酸砜

Database IDs

• CAS Number: 7314-32-1
• EC Number: 230-774-7
• MDL Number: MFCD00066020
• Beilstein Number: 1725510
• PubChem SID: 24896574; 162090296; 24883307
• PubChem CID: 445282

CALCULATED PROPERTIES

• Acid pKa: 1.5450528
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.4582257
• LogD (pH = 7.4): -4.4784694
• Log P: -4.458131
• Molar Refractivity: 39.0951 cm^3
• Polarizability: 16.320154 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~275 °C (dec.); 254°C dec.
• Optical Rotation: [α]20/D +13.0±1°, c = 2% in H2O; +11.6 (c=0.69 in water)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: rat ... Ggt1(116568)

Product Information

• Purity: ≥99.0% (T); 99%; 99+%
• Grade: puriss.
• Empirical Formula (Hill Notation): C5H11NO4S

DETAILS

MP Biomedicals - 02102295

Purity: 99%
Crystalline