Basic information
- CAS
71519-99-8- Standard SMILES
CC(=O)Nc1cccc(N(CCC(=O)O)CCC(=O)O)c1- InChIKey
AABCQOXPDASHKV-UHFFFAOYSA-N- Molecular formula
- C14H18N2O5
- Average molar mass
- 294.3 g/mol
- Monoisotopic mass
- 294.12157168
Names & identifiers
- Preferred name
- beta-Alanine, N-[3-(acetylamino)phenyl]-N-(2-carboxyethyl)-
- IUPAC
- 3-[3-acetamido-N-(2-carboxyethyl)anilino]propanoic acid
- English name
- N-[3-(Acetylamino)phenyl]-N-(2-carboxyethyl)-β-alanine
- Molecular formula
- C14H18N2O5
- Molecular weight
- 294.30312
Names & synonyms
3-(Acetylamino)-N,N-bis(2-carboxyethyl)anilinebeta-Alanine, N-[3-(acetylamino)phenyl]-N-(2-carboxyethyl)-DTXSID3072371beta-Alanine, N-(3-(acetylamino)phenyl)-N-(2-carboxyethyl)-.beta.-Alanine, N-[3-(acetylamino)phenyl]-N-(2-carboxyethyl)-RefChem:567209DTXCID404704471519-99-83-[3-acetamido-N-(2-carboxyethyl)anilino]propanoic acidAABCQOXPDASHKV-UHFFFAOYSA-N3,3'-[(3-Acetamidophenyl)azanediyl]dipropanoic acidN-[3-(Acetylamino)phenyl]-N-(2-carboxyethyl)-β-alanine
Show more names
β-Alanine, N-[3-(acetylamino)phenyl]-N-(2-carboxyethyl)-
Database identifiers
- CAS
71519-99-8- PubChem CID
- 3085489
- DTXSID
DTXSID3072371
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 368
Physicochemical properties
- Boiling point
- 632.3 · 632.3±50.0 °C(Predicted)
- Density
- 1.363 · 1.363±0.06 g/cm3(Predicted)
- pka
- 3.23 · 3.23±0.14(Predicted)
- EPA Substance Registry System
- 3 · .beta.-Alanine, N-[3-(acetylamino)phenyl]-N-(2-carboxyethyl)- (71519-99-8)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information.beta.-Alanine, N-[3-(acetylamino)phenyl]-N-(2-carboxyethyl)-: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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