Basic information
- CAS
94388-32-6- Standard SMILES
CC(=O)N[C@H](CSCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O)C(=O)O- InChIKey
SEQPPJZLZIXXRN-CKMOMWRASA-N- Molecular formula
- C18H28N2O6S
- Average molar mass
- 400.5 g/mol
- Monoisotopic mass
- 400.16680779
Overview
N-AcetylCilastatin is a N-acyl-amino acid.
Names & identifiers
- Preferred name
- N-Acetylcilastatin
- IUPAC
- (Z)-7-[(2S)-2-acetamido-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid
- English name
- N-acetylcilastatin
- Molecular formula
- C18H28N2O6S
- Molecular weight
- 400.49
Names & synonyms
N-Acetylcilastatin94388-32-6(Z)-7-(((2S)-2-acetamido-2-carboxy-ethyl)thio)-2-(((1S)-2,2-dimethylcyclopropanecarbonyl)amino)hept-2-enoic acid(Z)-7-[[(2S)-2-acetamido-2-carboxy-ethyl]thio]-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acidRefChem:162694(Z)-7-[(2S)-2-acetamido-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acidCHEBI:165871(Z)-7-[(2S)-2-acetamido-2-carboxyethyl]sulanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid2-Heptenoic acid, 7-((2-(acetylamino)-2-carboxyethyl)thio)-2-(((2,2-dimethylcyclopropyl)carbonyl)amino)-, (R-(R*,S*-(Z)))-2-Heptenoic acid, 7-[[2-(acetylamino)-2-carboxyethyl]thio]-2-[[(2,2-dimethylcyclopropyl)carbonyl]amino]-, [R-[R*,S*-(Z)]]- (9CI)
Database identifiers
- CAS
94388-32-6- PubChem CID
- 6438579
- ChEBI
CHEBI:165871
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 158 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 12
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 617
Physicochemical properties
- Boiling point
- 754.901 · 754.901±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.266 · 1.266±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.325 · 3.325±0.10(predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: N-AcetylCilastatin is a N-acyl-amino acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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