3-benzoylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]propanoic acid;N-cyclohexylcyclohexanamine
Basic information
- CAS
2596-03-4- Standard SMILES
C1CCC(NC2CCCCC2)CC1.O=C(SCC(NSc1ccccc1[N+](=O)[O-])C(=O)O)c1ccccc1- InChIKey
KIDQTYOFRSOJGS-UHFFFAOYSA-N- Molecular formula
- C28H37N3O5S2
- Average molar mass
- 559.7 g/mol
- Monoisotopic mass
- 559.21746364
Names & identifiers
- Preferred name
- 3-benzoylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]propanoic acid;N-cyclohexylcyclohexanamine
- IUPAC
- 3-benzoylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]propanoic acid;N-cyclohexylcyclohexanamine
Names & synonyms
2596-03-4NSC154950DTXSID80302897NSC-154950S-Benzoyl-N-[(2-nitrophenyl)sulfanyl]cysteine--N-cyclohexylcyclohexanamine (1/1)
Database identifiers
- CAS
2596-03-4- PubChem CID
- 290746
- DTXSID
DTXSID80302897
Properties
Computed structural properties
- Topological polar surface area
- 175 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 10
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 596
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Related reactions
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Compound notes
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