Ac-Leu-Glu-Glu-Asp-al
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Basic information
- CAS
1177489-18-7- Standard SMILES
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C=O)CC(=O)O- InChIKey
XDBYBQIIZWLUDN-VGWMRTNUSA-N- Molecular formula
- C22H34N4O11
- Average molar mass
- 530.5 g/mol
- Monoisotopic mass
- 530.22240791
Names & identifiers
- Preferred name
- Ac-Leu-Glu-Glu-Asp-al
- IUPAC
- (4S)-4-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-oxopentanoic acid
- English name
- CASPASE-13 INHIBITOR I
- Molecular formula
- C22H34N4O11
- Molecular weight
- 530.52556
Names & synonyms
SCHEMBL29946268XDBYBQIIZWLUDN-VGWMRTNUSA-N
Database identifiers
- CAS
1177489-18-7- PubChem CID
- 16760351
Properties
Computed structural propertiesFilling in
- XLogP
- -1.9
- Topological polar surface area
- 245 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 18
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 875
Physicochemical properties
- Boiling point
- 1030.3 · 1030.3±65.0 °C(Predicted)
- Density
- 1.331 · 1.331±0.06 g/cm3(Predicted)
- pka
- 4.19 · 4.19±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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