Basic information
- CAS
4985-36-8- Standard SMILES
CC(=O)OCC(N)C(=O)O- InChIKey
VZXPDPZARILFQX-UHFFFAOYSA-N- Molecular formula
- C5H9NO4
- Average molar mass
- 147.13 g/mol
- Monoisotopic mass
- 147.05315777
Overview
O-Acetylserine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
Names & identifiers
- Preferred name
- 3-Acetyloxy-2-azaniumylpropanoate
- IUPAC
- 3-acetyloxy-2-aminopropanoic acid
- English name
- O-acetylserine
- Molecular formula
- C5H9NO4
- Molecular weight
- 147.13
Names & synonyms
3-acetyloxy-2-aminopropanoic acidRefChem:10672673-acetyloxy-2-azaniumylpropanoate4985-36-83-(acetyloxy)-2-aminopropanoic acidO-Acetyl-DL-serine3-acetoxy-2-amino-propanoic acido-Acetylserine #NSC 16549NSC-16549O-acetyl-d,l-serineNSC 408393
Show more names
Nsc408393Serine, O-acetyl-3-Acetoxy-2-aminopropanoic acid, 3-Acetoxy-2-aminopropionic acid, 3-(Acetyloxy)-2-aminopropanoic acid
NSC-231949NSC-408393Serine, acetate (ester)DL-Serine, acetate (ester)SCHEMBL770416SCHEMBL9481631DTXSID00863475VZXPDPZARILFQX-UHFFFAOYSA-N
Database identifiers
- CAS
4985-36-8、5147-00-2、89417-53-8- PubChem CID
- 189
- DTXSID
DTXSID00863475- Nikkaji
- J3.050.900E
Properties
Computed structural properties
- XLogP
- -3.5
- Topological polar surface area
- 89.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 145
Physicochemical properties
- Melting point
- 143 · 143-144 °C (decomp)
- Boiling point
- 297.7 · 297.7±35.0 °C(Predicted)
- Density
- 1.299 · 1.299±0.06 g/cm3(Predicted)
- pka
- 1.98 · 1.98±0.10(Predicted)
Chemistry & industry
Suppliers1 total
APOLLO-NMR[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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