hydrogen 2-amino-4-methoxy-4-oxobutanoic acid chloride

• ChemBase ID: 288349
• Molecular Formular: C5H9ClNO4-
• Molecular Mass: 182.58226
• Monoisotopic Mass: 182.02201045
• SMILES: C(C(N)C(=O)O)C(=O)OC.[Cl-]
• Canonical SMILES: COC(=O)CC(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/p-1
• InChIKey: QRBMPUYOGOCYDJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen 2-amino-4-methoxy-4-oxobutanoic acid chloride
• IUPAC Traditional name: hydrogen 2-amino-4-methoxy-4-oxobutanoic acid chloride
• Synonyms: H-Asp(OMe)-OH HCl

Database IDs

• CAS Number: 16856-13-6
• MDL Number: MFCD00038972
• PubChem SID: 180673880
• PubChem CID: 73994923

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

Product Information

• Purity: 95+%