ethyl (2S)-2-amino-4-methylpentanoate hydrochloride

• ChemBase ID: 102561
• Molecular Formular: C8H18ClNO2
• Molecular Mass: 195.68702
• Monoisotopic Mass: 195.1026065
• SMILES: Cl.CCOC(=O)[C@@H](N)CC(C)C
• Canonical SMILES: CCOC(=O)[C@H](CC(C)C)N.Cl
• InChI: InChI=1S/C8H17NO2.ClH/c1-4-11-8(10)7(9)5-6(2)3;/h6-7H,4-5,9H2,1-3H3;1H/t7-;/m0./s1
• InChIKey: NOUDPBCEONUCOV-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-amino-4-methylpentanoate hydrochloride
• IUPAC Traditional name: leucine, ethyl ester hydrochloride
• Synonyms: Ethyl L-leucinate hydrochloride; L-LEUCINE ETHYL ESTER; L-LEUCINE ETHYL ESTER HYDROCHLORIDE; L-Leucine ethyl ester hydrochloride; L-亮氨酸乙酯 盐酸盐

Database IDs

• CAS Number: 2743-40-0
• EC Number: 220-375-6
• MDL Number: MFCD00034879
• Beilstein Number: 3994312
• PubChem SID: 162088762; 24882174
• PubChem CID: 11658447

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6877783
• LogD (pH = 7.4): 0.8821752
• Log P: 1.1781008
• Molar Refractivity: 43.6886 cm^3
• Polarizability: 17.757055 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-136 °C
• Optical Rotation: [α]20/D +18.0±1°, c = 5% in ethanol

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

Product Information

• Purity: ≥99.0% (AT); 97%
• Linear Formula: (CH3)2CHCH2CH(NH2)COOC2H5 · HCl

DETAILS

MP Biomedicals - 02102163

Hydrochloride

MP Biomedicals - 05214853

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 61850

Packaging
10 g in glass bottle