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

• ChemBase ID: 105048
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: Cl.CC(C)[C@H](N)C(=O)OCc1ccccc1
• Canonical SMILES: N[C@H](C(=O)OCc1ccccc1)C(C)C.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10;/h3-7,9,11H,8,13H2,1-2H3;1H/t11-;/m0./s1
• InChIKey: ZIUNABFUHGBCMF-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-amino-3-methylbutanoate hydrochloride
• IUPAC Traditional name: benzyl (2S)-2-amino-3-methylbutanoate hydrochloride
• Synonyms: L-Valine Phenylmethyl Ester Hydrochloride; Valine Benzyl Ester Hydrochloride; L-Valine Benzyl Ester Hydrochloride; (S)-Benzyl 2-Amino-3-methylbutanoate Hydrochloride; Benzyl L-Valinate Hydrochloride; L-VALINE BENZYL ESTER HYDROCHLORIDE; L-Valine benzyl ester hydrochloride; Val-OBzl HCl; benzyl (2S)-2-amino-3-methylbutanoate hydrochloride; L-缬氨酸苄酯 盐酸盐

Database IDs

• CAS Number: 2462-34-2
• MDL Number: MFCD00058010; MFCD22422648
• PubChem SID: 162091783; 24900698
• PubChem CID: 11601206

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23362346
• LogD (pH = 7.4): 1.8380665
• Log P: 2.179151
• Molar Refractivity: 58.8746 cm^3
• Polarizability: 23.664743 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.2

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 95%; 95+%

DETAILS

MP Biomedicals - 02158272

Hydrochloride
Crystalline

Toronto Research Chemicals - V094271

L-Valine Benzyl Ester is a L-Valine derivative useful as intermediate for the preparation of peptides.

REFERENCES

• Kimura, S., et al.: Int. J. Biol. Macromolec., 3, 225 (1981)