3-[4-(4-Oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid
Basic information
- CAS
879763-07-2- Standard SMILES
O=C(O)CCNC(=O)CCCn1nnc2ccccc2c1=O- InChIKey
VAMNKYBMTAOVSS-UHFFFAOYSA-N- Molecular formula
- C14H16N4O4
- Average molar mass
- 304.3 g/mol
- Monoisotopic mass
- 304.117155
Names & identifiers
- Preferred name
- 3-[4-(4-Oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid
- IUPAC
- 3-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid
Names & synonyms
3-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acidMLS000778160879763-07-2SMR000414554N-[4-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)butanoyl]-beta-alanine3-[4-(4-Oxo-4H-benzo[d][1,2,3]triazin-3-yl)-butyrylamino]-propionic acidCHEMBL1433089BDBM73780cid_1940964DTXSID501331267HMS2749O17EiM07-17587
Show more names
STK716964AKOS0055340203-[4-(4-keto-1,2,3-benzotriazin-3-yl)butanoylamino]propionic acid3-(4-(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)butanamido)propanoic acid3-[[1-oxo-4-(4-oxo-1,2,3-benzotriazin-3-yl)butyl]amino]propanoic acid3-[4-(4-oxidanylidene-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid
Database identifiers
- CAS
879763-07-2- PubChem CID
- 1940964
- DTXSID
DTXSID501331267- ChEMBL
CHEMBL1433089
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 466
Experimental & physicochemical properties
Solubility23.7 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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