Basic information
- CAS
102-66-9- Standard SMILES
O=C(O)CCNC(=O)Nc1ccc([N+](=O)[O-])cc1- InChIKey
MYMZLBHZVRWYRE-UHFFFAOYSA-N- Molecular formula
- C10H11N3O5
- Average molar mass
- 253.21 g/mol
- Monoisotopic mass
- 253.06987046
Overview
the sodium salt is suosan, a high potency sweetener derived from beta-alanine
Names & identifiers
- Preferred name
- N-(((4-Nitrophenyl)amino)carbonyl)-beta-alanine
- IUPAC
- 3-[(4-nitrophenyl)carbamoylamino]propanoic acid
- English name
- aspartic acid-beta-4-nitroanilide
- Molecular formula
- C10H11N3O5
- Molecular weight
- 253.21144
Names & synonyms
Aspartic acid-beta-4-nitroanilide102-66-9Aspartic acid-beta-p-nitroanilideN-(4-Nitrophenyl)-N'-(carboxyethyl)ureaDTXSID20144516RefChem:926516DTXCID5067007N-(((4-Nitrophenyl)amino)carbonyl)-beta-alanine3-[(4-nitrophenyl)carbamoylamino]propanoic acidMFCD01025060CHEMBL82045SCHEMBL27182713
Show more names
β-Alanine, N-[[(4-nitrophenyl)amino]carbonyl]-
AKOS009503471N-[(4-nitrophenyl)carbamoyl]-beta-alanine1-(2'-carboxyethyl)-3-(4'nitrophenyl) ureabeta-Alanine, N-(((4-nitrophenyl)amino)carbonyl)-
Database identifiers
- CAS
102-66-9- PubChem CID
- 8804
- DTXSID
DTXSID20144516- ChEMBL
CHEMBL82045- Nikkaji
- J2.049.901J
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 320
Physicochemical properties
- Melting point
- 188 °C · 188 °C
- Boiling point
- 473.1 · 473.1±45.0 °C(Predicted)
- Density
- 1.482 · 1.482±0.06 g/cm3(Predicted)
- pka
- 4.24 · 4.24±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…