(2S)-2-amino-4-methoxy-4-oxobutanoic acid hydrochloride

• ChemBase ID: 70114
• Molecular Formular: C5H10ClNO4
• Molecular Mass: 183.5902
• Monoisotopic Mass: 183.02983549
• SMILES: C(=O)([C@H](CC(=O)OC)N)O.Cl
• Canonical SMILES: COC(=O)C[C@@H](C(=O)O)N.Cl
• InChI: InChI=1S/C5H9NO4.ClH/c1-10-4(7)2-3(6)5(8)9;/h3H,2,6H2,1H3,(H,8,9);1H/t3-;/m0./s1
• InChIKey: QRBMPUYOGOCYDJ-DFWYDOINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-methoxy-4-oxobutanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-amino-4-methoxy-4-oxobutanoic acid hydrochloride
• Synonyms: L-Aspartic acid β-methyl ester hydrochloride; (S)-2-Amino-4-methoxy-4-oxobutanoic acid hydrochloride; L-ASPARTIC ACID-β-METHYL ESTER HCl

Database IDs

• CAS Number: 16856-13-6
• EC Number: 240-880-5
• MDL Number: MFCD00038972
• PubChem SID: 24891327; 162035839
• PubChem CID: 12832742

CALCULATED PROPERTIES

• Acid pKa: 1.870612
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3362358
• LogD (pH = 7.4): -3.360935
• Log P: -3.3361957
• Molar Refractivity: 31.3018 cm^3
• Polarizability: 12.917366 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

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
• Storage Temperature: -20°C

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05215709

MP Biomedicals Rare Chemical collection