(2S)-4-(acetyloxy)-2-aminobutanoic acid

• ChemBase ID: 295971
• Molecular Formular: C6H11NO4
• Molecular Mass: 161.15584
• Monoisotopic Mass: 161.06880784
• SMILES: CC(=O)OCC[C@@H](C(=O)O)N
• Canonical SMILES: CC(=O)OCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1
• InChIKey: FCXZBWSIAGGPCB-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(acetyloxy)-2-aminobutanoic acid
• IUPAC Traditional name: O-acetyl-L-homoserine
• Synonyms: H-Glu(OMe)-OH; gamma-Methyl L-glutamate; L-Glutamic acid 5-methyl ester; L-谷氨酸5-甲酯

Database IDs

• CAS Number: 1499-55-4
• EC Number: 216-110-9
• MDL Number: MFCD00002632
• PubChem SID: 180681502
• PubChem CID: 439389

CALCULATED PROPERTIES

• Acid pKa: 2.015703
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3870168
• LogD (pH = 7.4): -3.3904314
• Log P: -3.3870337
• Molar Refractivity: 36.0579 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.

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%