tert-butyl (2S)-2-amino-3-methylbutanoate hydrochloride

• ChemBase ID: 69377
• Molecular Formular: C9H20ClNO2
• Molecular Mass: 209.7136
• Monoisotopic Mass: 209.11825657
• SMILES: C(=O)([C@@H](N)C(C)C)OC(C)(C)C.Cl
• Canonical SMILES: CC([C@@H](C(=O)OC(C)(C)C)N)C.Cl
• InChI: InChI=1S/C9H19NO2.ClH/c1-6(2)7(10)8(11)12-9(3,4)5;/h6-7H,10H2,1-5H3;1H/t7-;/m0./s1
• InChIKey: AUIVQIHTTVPKFS-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-amino-3-methylbutanoate hydrochloride
• IUPAC Traditional name: tert-butyl (2S)-2-amino-3-methylbutanoate hydrochloride
• Synonyms: L-Valine tert butyl ester hydrochloride; L-Valine tert-butyl ester hydrochloride; L-Valine tert-butyl ester hydrochloride; L-Valine t-butyl ester hydrochloride; tert-butyl (2S)-2-amino-3-methylbutanoate hydrochloride; L-缬氨酸叔丁酯 盐酸盐

Database IDs

• CAS Number: 13518-40-6
• MDL Number: MFCD00034863
• Beilstein Number: 3693622
• PubChem SID: 24900709; 162035103; 24890038
• PubChem CID: 12490702

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.43663308
• LogD (pH = 7.4): 1.1677066
• Log P: 1.5086377
• Molar Refractivity: 48.0676 cm^3
• Polarizability: 19.596916 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +4.4±1°, c = 2% in H2O
• Hydrophobicity(logP): 1.726

Safety Information

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

Product Information

• Purity: ≥99.0%; 95%; 95+%; 97%
• Linear Formula: (CH3)2CHCH(NH2)COOC(CH3)3 · HCl

DETAILS

Sigma Aldrich - 94660

Packaging
5 g in glass bottle