2-(Phenoxathiine-4-carbonylamino)propanoic acid
Basic information
- CAS
35082-60-1- Standard SMILES
CC(NC(=O)c1cccc2c1Oc1ccccc1S2)C(=O)O- InChIKey
FCRUDFQNRPVFBU-UHFFFAOYSA-N- Molecular formula
- C16H13NO4S
- Average molar mass
- 315.3 g/mol
- Monoisotopic mass
- 315.05652907
Names & identifiers
- Preferred name
- 2-(Phenoxathiine-4-carbonylamino)propanoic acid
- IUPAC
- 2-(phenoxathiine-4-carbonylamino)propanoic acid
Names & synonyms
MLS003171111NSC35189535082-60-12-(phenoxathiine-4-carbonylamino)propanoic acidCHEMBL1878468DTXSID30319930N-(Phenoxathiine-4-carbonyl)alanineNSC-351895Alanine, N-(4-phenoxathiinylcarbonyl)-SMR001875019
Database identifiers
- CAS
35082-60-1- PubChem CID
- 336746
- DTXSID
DTXSID30319930- ChEMBL
CHEMBL1878468
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 444
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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