methyl (2S)-2-amino-4-(methylsulfanyl)butanoate hydrochloride

• ChemBase ID: 102600
• Molecular Formular: C6H14ClNO2S
• Molecular Mass: 199.69886
• Monoisotopic Mass: 199.04337737
• SMILES: COC(=O)[C@@H](N)CCSC.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)OC)N.Cl
• InChI: InChI=1S/C6H13NO2S.ClH/c1-9-6(8)5(7)3-4-10-2;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1
• InChIKey: MEVUPUNLVKELNV-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-4-(methylsulfanyl)butanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-amino-4-(methylsulfanyl)butanoate hydrochloride
• Synonyms: L-Methionine Methyl Ester; (S)-methyl 2-amino-4-(methylthio)butanoate hydrochloride; L-Methionine methyl ester hydrochloride; H-Met-OMe.HCl; L-蛋氨酸甲酯 盐酸盐; L-蛋氨酸甲酯盐酸盐

Database IDs

• CAS Number: 2491-18-1
• EC Number: 219-651-9
• MDL Number: MFCD00012491
• Beilstein Number: 3913214
• PubChem SID: 24888509; 162089955
• PubChem CID: 11435579

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6321867
• LogD (pH = 7.4): -0.06930845
• Log P: 0.21861112
• Molar Refractivity: 42.3551 cm^3
• Polarizability: 17.147015 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~150 °C (dec.); 151-152°C; 151-153 °C(lit.)
• Optical Rotation: [α]20/D +26.5±0.5°, c = 5% in H2O; [α]22/D +25.9°, c = 1 in H2O; +26 (c=5 in water)

Safety Information

• Storage Condition: -20°C
• Storage Warning: Hygroscopic
• German water hazard class: 3
• TSCA Listed: 否
• Storage Temperature: -20°C

Product Information

• Purity: ≥99.0% (AT); 98%; 99%
• Grade: purum
• Salt Data: HCl
• Linear Formula: CH3SCH2CH2CH(NH2)COOCH3 · HCl
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02102294

Hydrochloride
Crystalline

Sigma Aldrich - 860409

Packaging
25 g in poly bottle

REFERENCES

• Starting material for the synthesis of a protected glycine derivative, a versatile asymmetric building block: J. Org. Chem., 50, 4515 (1985); Org. Synth. Coll., 9, 63 (1998):