5-tert-butyl 1-methyl (2S)-2-aminopentanedioate hydrochloride

• ChemBase ID: 152165
• Molecular Formular: C10H20ClNO4
• Molecular Mass: 253.7231
• Monoisotopic Mass: 253.10808581
• SMILES: CC(C)(C)OC(=O)CC[C@@H](C(=O)OC)N.Cl
• Canonical SMILES: COC(=O)[C@H](CCC(=O)OC(C)(C)C)N.Cl
• InChI: InChI=1S/C10H19NO4.ClH/c1-10(2,3)15-8(12)6-5-7(11)9(13)14-4;/h7H,5-6,11H2,1-4H3;1H/t7-;/m0./s1
• InChIKey: YIFPACFSZQWAQF-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl 1-methyl (2S)-2-aminopentanedioate hydrochloride
• IUPAC Traditional name: 5-tert-butyl 1-methyl (2S)-2-aminopentanedioate hydrochloride
• Synonyms: L-Glutamic acid 5-tert-butyl 1-methyl ester hydrochloride; L-谷氨酸 5-叔丁基 1-甲酯 盐酸盐

Database IDs

• CAS Number: 6234-01-1
• EC Number: 228-348-0
• MDL Number: MFCD00153438
• Beilstein Number: 3572140
• PubChem SID: 24889434; 162246310
• PubChem CID: 16218751

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4447938
• LogD (pH = 7.4): 0.12180323
• Log P: 0.41388574
• Molar Refractivity: 54.6315 cm^3
• Polarizability: 22.252056 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

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: ≥95.0% (TLC)
• Linear Formula: (CH3)3COOCCH2CH2CH(NH2)COOCH3

DETAILS

Sigma Aldrich - 91043

Packaging
1 g in poly bottle