(2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]-2-phenylacetic acid
Basic information
- CAS
958984-61-7- Standard SMILES
O=C(CCCn1nnc2ccccc2c1=O)N[C@H](C(=O)O)c1ccccc1- InChIKey
QZIPLMGZYHUZDC-KRWDZBQOSA-N- Molecular formula
- C19H18N4O4
- Average molar mass
- 366.4 g/mol
- Monoisotopic mass
- 366.13280507
Names & identifiers
- Preferred name
- (2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]-2-phenylacetic acid
- IUPAC
- (2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]-2-phenylacetic acid
Names & synonyms
(2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]-2-phenylacetic acid958984-61-7MLS000777589CHEMBL1453561(2S)-[4-(4-Oxo-1,2,3-benzotriazin-3(4H)-yl)butanamido](phenyl)acetic acidDTXSID901331102HMS2766P15EiM07-17592STK716969AKOS005533639SMR000413983(2S)-{[4-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)butanoyl]amino}(phenyl)ethanoic acid
Show more names
(S)-[4-(4-Oxo-4H-benzo[d][1,2,3]triazin-3-yl)-butyrylamino]-phenyl-acetic acid(S)-2-(4-(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)butanamido)-2-phenylacetic acid
Database identifiers
- CAS
958984-61-7- PubChem CID
- 2040352
- DTXSID
DTXSID901331102- ChEMBL
CHEMBL1453561
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 588
Experimental & physicochemical properties
Solubility32.6 [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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