1,5-dimethyl (2S)-2-aminopentanedioate hydrochloride

• ChemBase ID: 104789
• Molecular Formular: C7H14ClNO4
• Molecular Mass: 211.64336
• Monoisotopic Mass: 211.06113561
• SMILES: Cl.COC(=O)CC[C@H](N)C(=O)OC
• Canonical SMILES: COC(=O)CC[C@@H](C(=O)OC)N.Cl
• InChI: InChI=1S/C7H13NO4.ClH/c1-11-6(9)4-3-5(8)7(10)12-2;/h5H,3-4,8H2,1-2H3;1H/t5-;/m0./s1
• InChIKey: MFUPLHQOVIUESQ-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl (2S)-2-aminopentanedioate hydrochloride
• IUPAC Traditional name: 1,5-dimethyl (2S)-2-aminopentanedioate hydrochloride
• Synonyms: L-Glutamic acid dimethyl ester hydrochloride; L-GLUTAMIC ACID DIMETHYLESTER HCl; Dimethyl L-glutamate; L-GLUTAMIC ACID DIMETHYL ESTER; (S)-Dimethyl 2-aminopentanedioate hydrochloride; L-谷氨酸二甲酯 盐酸盐

Database IDs

• CAS Number: 23150-65-4
• EC Number: 245-461-0
• MDL Number: MFCD00038879
• Beilstein Number: 4238829
• PubChem SID: 24872987; 162091719
• PubChem CID: 12917568

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4987535
• LogD (pH = 7.4): -0.9321565
• Log P: -0.6400739
• Molar Refractivity: 40.8259 cm^3
• Polarizability: 16.775362 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +26.0±1°, c = 5% in H2O

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% (dried material, AT); 98%
• Impurities: ~2% water
• Linear Formula: CH3COOCH2CH2CH(NH2)COOCH3 · HCl

DETAILS

MP Biomedicals - 02157217

Hydrochloride
Crystalline

MP Biomedicals - 05203859

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 49560

Packaging
10, 50 g in glass bottle