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

• ChemBase ID: 102466
• Molecular Formular: C7H13NO4
• Molecular Mass: 175.18242
• Monoisotopic Mass: 175.0844579
• SMILES: CCOC(=O)CC[C@H](N)C(=O)O
• Canonical SMILES: CCOC(=O)CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C7H13NO4/c1-2-12-6(9)4-3-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m0/s1
• InChIKey: XMQUEQJCYRFIQS-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-ethoxy-5-oxopentanoic acid
• IUPAC Traditional name: (2S)-2-amino-5-ethoxy-5-oxopentanoic acid
• Synonyms: H-Glu(OEt)-OH; β-Ethyl-L-glutamate; L-Glutamic acid 5-ethyl ester; L-GLUTAMIC ACID-γ-ETHYL ESTER; L-Glutamic acid γ-ethyl ester

Database IDs

• CAS Number: 1119-33-1
• EC Number: 214-274-6
• MDL Number: MFCD00037217
• Beilstein Number: 1725589
• PubChem SID: 24895078; 24872935; 162090082
• PubChem CID: 3082305

CALCULATED PROPERTIES

• Acid pKa: 2.1295476
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6916304
• LogD (pH = 7.4): -2.6946082
• Log P: -2.691612
• Molar Refractivity: 40.8054 cm^3
• Polarizability: 16.539627 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~179 °C (dec.)
• Optical Rotation: [α]20/D +13.0±0.5°, c = 6% in H2O

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; 2-8°C

Product Information

• Purity: ≥99.0% (T); 95+%
• Grade: puriss.
• Linear Formula: C2H5OCOCH2CH2CH(NH2)COOH

DETAILS

MP Biomedicals - 02101797

Crystalline