Salicylic acid, 4-(N(sup 2)-(1,3-dihydroxy-2-(p-nitrophenyl)-2-propyl)oxamido)-, L-threo-, (+)-
Basic information
- CAS
76508-93-5- Standard SMILES
O=C(Nc1ccc(C(=O)O)c(O)c1)C(=O)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1- InChIKey
SMSSBVJWYKNVPK-ZFWWWQNUSA-N- Molecular formula
- C18H17N3O9
- Average molar mass
- 419.3 g/mol
- Monoisotopic mass
- 419.09647913
Names & identifiers
- Preferred name
- Salicylic acid, 4-(N(sup 2)-(1,3-dihydroxy-2-(p-nitrophenyl)-2-propyl)oxamido)-, L-threo-, (+)-
- IUPAC
- 4-[[2-[[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-2-oxoacetyl]amino]-2-hydroxybenzoic acid
- English name
- 4-[[[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoylformy l]amino]-2-hydroxy-benzoic acid
- Molecular formula
- C18H17N3O9
- Molecular weight
- 419.34
Names & synonyms
76508-93-5Salicylic acid, 4-(N(sup 2)-(1,3-dihydroxy-2-(p-nitrophenyl)-2-propyl)oxamido)-, L-threo-, (+)-DTXSID80227319Benzoic acid, 2-hydroxy-4-((((2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl)amino)oxoacetyl)amino)-, (S-(R*,R*))-RefChem:379847DTXCID301498104-(2-{[(1S,2S)-1,3-Dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino}-2-oxoacetamido)-2-hydroxybenzoic acid4-[[[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoylformy l]amino]-2-hydroxy-benzoic acidBenzoic acid, 2-hydroxy-4-[[[[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]amino]oxoacetyl]amino]-, [S-(R*,R*)]- (9CI)
Database identifiers
- CAS
76508-93-5- PubChem CID
- 3059445
- DTXSID
DTXSID80227319
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 202 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 645
Physicochemical properties
- Density
- 1.627 · 1.627±0.06 g/cm3(Predicted)
- pka
- 2.9 · 2.90±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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