methyl (2S)-2-amino-3-methylbutanoate hydrochloride

• ChemBase ID: 18142
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C(=O)([C@@H](N)C(C)C)OC.Cl
• Canonical SMILES: COC(=O)[C@H](C(C)C)N.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-4(2)5(7)6(8)9-3;/h4-5H,7H2,1-3H3;1H/t5-;/m0./s1
• InChIKey: KUGLDBMQKZTXPW-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-3-methylbutanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-amino-3-methylbutanoate hydrochloride
• Synonyms: (S)-2-Amino-3-methyl-butyric acid methyl ester hydrochloride; L-Valine methyl ester hydrochloride; L-VALINE METHYL ESTER HYDROCHLORIDE; (S)-methyl 2-amino-3-methylbutanoate hydrochloride; H-Val-OMe.HCl; L-缬氨酸甲酯 盐酸盐; L-缬氨酸甲酯盐酸盐

Database IDs

• CAS Number: 6306-52-1
• EC Number: 228-620-9
• MDL Number: MFCD00012497
• Beilstein Number: 3594960
• PubChem SID: 24890041; 24888503; 160981449
• PubChem CID: 111190

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4914988
• LogD (pH = 7.4): 0.113204986
• Log P: 0.45467797
• Molar Refractivity: 34.262 cm^3
• Polarizability: 14.082125 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-170 °C (dec.); 166°C dec.; 171-173 °C(lit.)
• Optical Rotation: [α]/D +15°, c = 2 in H2O; [α]20/D +23±1°, c = 2% in methanol; +16 (c=2 in water)

Safety Information

• Storage Condition: 0°C
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (AT); 98%; 99%
• Grade: puriss.
• Salt Data: HCl
• Linear Formula: (CH3)2CHCH(NH2)COOCH3 · HCl
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02103245

Hydrochloride
Crystalline

Sigma Aldrich - 860271

Packaging
10, 50 g in poly bottle