Basic information
- CAS
93299-11-7- Standard SMILES
C[C@H](NC(=O)[C@H](C)NC(=O)N(CCCl)N=O)C(=O)O- InChIKey
ORIIFNMRPNZKHW-WDSKDSINSA-N- Molecular formula
- C9H15ClN4O5
- Average molar mass
- 294.69 g/mol
- Monoisotopic mass
- 294.07309726
Overview
structure given in first source
Names & identifiers
- Preferred name
- Chloroethylnitrosocarbamoyl-alanyl-alanine
- IUPAC
- (2S)-2-[[(2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]propanoyl]amino]propanoic acid
- English name
- chloroethylnitrosocarbamoyl-alanyl-alanine
- Molecular formula
- C9H15ClN4O5
- Molecular weight
- 294.69
Names & synonyms
Cnc-alanylalanineCnc-ala-ala93299-11-7Chloroethylnitrosocarbamoyl-alanyl-alanineRefChem:125411SCHEMBL10834657DTXSID80918558L-Alanine, N-(N-(((2-chloroethyl)nitrosoamino)carbonyl)-L-alanyl)-N-(N-(((2-Chloroethyl)nitrosoamino)carbonyl)-L-alanyl)-L-alanineN-[(2S)-2-({[(2-Chloroethyl)(nitroso)amino](hydroxy)methylidene}amino)-1-hydroxypropylidene]-L-alanineN-[2-({[(2-Chloroethyl)(nitroso)amino](hydroxy)methylidene}amino)-1-hydroxypropylidene]alanine
Database identifiers
- CAS
93299-11-7- PubChem CID
- 130321
- DTXSID
DTXSID80918558- Nikkaji
- J552.286B
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 128 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 365
Physicochemical properties
- Melting point
- 95 °C · 95 °C
- Density
- 1.5 · 1.500±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.177 · 3.177±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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