EP 459
Basic information
- CAS
76739-51-0- Standard SMILES
CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN- InChIKey
AVTVMICMSRMLMA-DCAQKATOSA-N- Molecular formula
- C14H25N3O5
- Average molar mass
- 315.37 g/mol
- Monoisotopic mass
- 315.17942091
Overview
thiol proteinase inhibitor
Names & identifiers
- Preferred name
- EP 459
- IUPAC
- (2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
- English name
- EP 459
- Molecular formula
- C14H25N3O5
- Molecular weight
- 315.37
Names & synonyms
EP 45976739-51-0EP-459E 64aE-64aDTXSID80227556Oxiranecarboxylic acid, 3-(((1-(((4-aminobutyl)amino)carbonyl)-3-methylbutyl)amino)carbonyl)-, (2S-(2alpha,3beta(R*)))-RefChem:137076DTXCID30150047(2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acidorb1740752SCHEMBL11067480
Show more names
(2S)-3β-[[[(S)-1-[[(4-Aminobutyl)amino]carbonyl]-3-methylbutyl]amino]carbonyl]oxirane-2α-carboxylic acid
T68728(2S,3S)-3-({(2S)-1-[(4-Aminobutyl)amino]-4-methyl-1-oxopentan-2-yl}carbamoyl)oxirane-2-carboxylic acid
Database identifiers
- CAS
76739-51-0- PubChem CID
- 173548
- DTXSID
DTXSID80227556- Nikkaji
- J22.192I
Properties
Computed structural properties
- XLogP
- -2.6
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 413
Physicochemical properties
- Boiling point
- 650.878 · 650.878±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.234 · 1.234±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.156 · 3.156±0.40(predicted)
Chemistry & industry
Applications
DescriptionEP 459 is a thiol and calpain protease inhibitor.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…