Basic information
- CAS
110294-55-8- Standard SMILES
CC(=O)N[C@@H](C)C(=O)O- InChIKey
KTHDTJVBEPMMGL-VKHMYHEASA-N- Molecular formula
- C5H9NO3
- Average molar mass
- 131.13 g/mol
- Monoisotopic mass
- 131.05824315
Overview
N-acetyl-L-alanine is an N-acetyl-L-amino acid that is L-alanine in which one of the hydrogens attached to the nitrogen is replaced by an acetyl group. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a N-acetyl-L-amino acid and a L-alanine derivative. It is a conjugate acid of a N-acetyl-L-alaninate.
Names & identifiers
- Preferred name
- N-Acetyl-L-alanine
- IUPAC
- (2S)-2-acetamidopropanoic acid
Names & synonyms
N-Acetyl-L-alanine97-69-8Ac-Ala-OHN-ACETYLALANINE(2S)-2-acetamidopropanoic acidN-Acetyl-S-alanineL-N-AcetylalanineL-Alanine, N-acetyl-Alanine, N-acetyl-, L-s-(-)-n-acetylalanineN-Acetyl-L-alpha-alanine(S)-2-(acetylamino)propanoic acid
Show more names
26C4VY6Z0MDTXSID50861704CHEBI:40992NSC-186892RefChem:162616DTXCID201333814202-602-0acetyl-l-alanine
Database identifiers
- CAS
110294-55-8、97-69-8- PubChem CID
- 88064
- DTXSID
DTXSID50861704- ChEMBL
CHEMBL1231115- ChEBI
CHEBI:40992- UNII
- 26C4VY6Z0M
- EC Number
- 202-602-0
- Nikkaji
- J125.807I
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 132
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physical DescriptionSolid
Collision Cross Section
138.07 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field]
134.7 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
134.7 Ų [M+Na]+
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Chemistry & industry
Pharmacology
Tissue LocationsPlacenta
Cellular LocationsCytoplasm
Related reactions
14 records
Compound notes
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