chempirical

N-Acetyl-beta-alanine

C5H9NO3CAS 3025-95-4131.13 g/mol

Open in Covalent MOL file
ONHOOH
Carboxylic acid

Properties

Molecular formula
C5H9NO3
Molar mass
131.13 g/mol
Exact mass
131.0582 Da
Melting point
77–79 °C
logP
0.44Crippen estimate
Polar surface area
69.9 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
3025-95-4
SMILES
CC(O)=NCCC(=O)O
InChIKey
LJLLAWRMBZNPMO-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • Acetyl-β-alanine
  • β-Alanine, N-acetyl-
  • N-Acetyl-β-alanine
  • 3-Acetamidopropionic acid
  • N-Acetyl-3-aminopropanoic acid
  • NSC 32039
  • 3-(Acetylamino)propionic acid
  • 3-(Acetylamino)propanoic acid
  • 3-Acetamidopropanoic acid

Work with N-Acetyl-beta-alanine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Acetamidobutyric acid3025-96-578 % similar 6-Acetylaminocaproic acid57-08-972 % similar Aceturic acid543-24-863 % similar 3-((Acetamidomethyl)thio)propanoic acid52574-08-059 % similar N,N'-Diacetylethylenediamine871-78-358 % similar Hexamethylene bisacetamide3073-59-452 % similar N-(2-Hydroxyethyl)acetamide142-26-750 % similar Boc-β-alanine3303-84-249 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-Aminolevulinic acid106-60-5 (S)-Morpholine-3-carboxylic acid106825-79-0 N-Acetylalanine1115-69-1 3-Aminotetrahydrofuran-3-carboxylic acid125218-55-5 N-Acetyl-D-alanine19436-52-3 cis-4-Hydroxy-D-proline2584-71-6 Ethyl N-formylglycinate3154-51-6 (2R,4S)-4-Hydroxypyrrolidine-2-carboxylic acid3398-22-9

Elsewhere

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