(2S)-2-acetamido-4-methoxy-4-oxobutanoic acid

• ChemBase ID: 286480
• Molecular Formular: C7H11NO5
• Molecular Mass: 189.16594
• Monoisotopic Mass: 189.06372246
• SMILES: C([C@@H](C(=O)O)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)C[C@@H](C(=O)O)NC(=O)C
• InChI: InChI=1S/C7H11NO5/c1-4(9)8-5(7(11)12)3-6(10)13-2/h5H,3H2,1-2H3,(H,8,9)(H,11,12)/t5-/m0/s1
• InChIKey: ZDPZXMGPKKVZGD-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-4-methoxy-4-oxobutanoic acid
• IUPAC Traditional name: (2S)-2-acetamido-4-methoxy-4-oxobutanoic acid
• Synonyms: (2S)-2-acetamido-4-methoxy-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD18326952
• PubChem SID: 180672011
• PubChem CID: 63307367

CALCULATED PROPERTIES

• Acid pKa: 3.5503888
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1989691
• LogD (pH = 7.4): -4.6155
• Log P: -1.2557826
• Molar Refractivity: 40.7456 cm^3
• Polarizability: 16.357172 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.771

Product Information

• Purity: 95%