(2S)-2-amino-5-methoxy-5-oxopentanoic acid

• ChemBase ID: 69797
• Molecular Formular: C6H11NO4
• Molecular Mass: 161.15584
• Monoisotopic Mass: 161.06880784
• SMILES: C(=O)([C@@H](N)CCC(=O)OC)O
• Canonical SMILES: COC(=O)CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C6H11NO4/c1-11-5(8)3-2-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1
• InChIKey: ZGEYCCHDTIDZAE-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-methoxy-5-oxopentanoic acid
• IUPAC Traditional name: (2S)-2-amino-5-methoxy-5-oxopentanoic acid
• Synonyms: β-Methyl-L-glutamate; L-Glutamic acid 5-methyl ester; L-GLUTAMIC ACID-γ-METHYL ESTER; L-Glutamic acid γ-methyl ester; L-Glutamic acid 5-methyl ester; L-Glutamic acid γ-methyl ester; (2S)-2-amino-5-methoxy-5-oxopentanoic acid; L-Glutamic acid 5-methyl ester; L-谷氨酸 γ-甲酯; L-谷氨酸-5-甲酯; L-谷氨酸 5-甲酯; L-谷氨酸-γ-甲酯

Database IDs

• CAS Number: 1499-55-4
• EC Number: 216-110-9
• MDL Number: MFCD00002632
• Beilstein Number: 1725252
• PubChem SID: 24873019; 24888459; 162035522; 24895075
• PubChem CID: 68662

CALCULATED PROPERTIES

• Acid pKa: 2.0167131
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0484738
• LogD (pH = 7.4): -3.0514863
• Log P: -3.0484793
• Molar Refractivity: 36.0568 cm^3
• Polarizability: 14.725156 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 °C (dec.)(lit.); 182°C (decomposes)
• Optical Rotation: [α]20/D +29±1°, c = 2% in 6 M HCl; [α]20/D +29°, c = 2 in 6 M HCl
• Hydrophobicity(logP): -2.219

Safety Information

• Storage Condition: 0°C
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (NT); 95%; 95+%; 99%
• Grade: puriss.
• Linear Formula: CH3OCOCH2CH2CH(NH2)COOH

DETAILS

MP Biomedicals - 02101798

Crystalline

Sigma Aldrich - 858269

Packaging
25 g in glass bottle