(4S)-5-[[(2S)-1-[[(2S)-1-[[(2R)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylsulfinylbutanoyl]amino]-5-oxopentanoic acid
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Basic information
- CAS
50913-93-4- Standard SMILES
CS(=O)CC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O- InChIKey
WJXHMYHJQXWRHC-PLULSYJPSA-N- Molecular formula
- C40H55N9O10S
- Average molar mass
- 854 g/mol
- Monoisotopic mass
- 853.37926016
Names & identifiers
- Preferred name
- (4S)-5-[[(2S)-1-[[(2S)-1-[[(2R)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylsulfinylbutanoyl]amino]-5-oxopentanoic acid
- IUPAC
- (4S)-5-[[(2S)-1-[[(2S)-1-[[(2R)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylsulfinylbutanoyl]amino]-5-oxopentanoic acid
- English name
- (MET(O)4,D-LYS8,PHE9)-ACTH (4-9)
- Molecular formula
- C40H55N9O10S
- Molecular weight
- 853.99
Names & synonyms
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2R)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylsulfinylbutanoyl]amino]-5-oxopentanoic acidMET(O)-GLU-HIS-PHE-D-LYS-PHE4-Met(O),8-D-lys,9-Phe-ACTH 4-9(MET(O)4,D-LYS8,PHE9)-ACTH (4-9)H-MET(O)-GLU-HIS-PHE-D-LYS-PHE-OH[MET(O)4, DLYS8, PHE9] ACTH (4-9), HUMANMET: O2-GLU-HIS-PHE-DLYS-PHE: MET: O2-EHF-DK-F(MET(O)4,D-LYS8,PHE9)-ADRENOCORTICOTROPI C HORMONE[MET(O)4, D-LYS8, PHE9]-ADRENOCORTICOTROPIC HORMONE (4-9)[MET(O)4, DLYS8, PHE9] ADRENOCORTICOTROPIC HORMONE (4-9), HUMAN4-(Methylsulfinyl)-L-2-aminobutanoyl-L-alpha-glutamyl-L-histidyl-L-phenylalanyl-D-lysyl-L-phenylalanine
Database identifiers
- CAS
50913-93-4- PubChem CID
Properties
Computed structural propertiesFilling in
- XLogP
- -5.3
- Topological polar surface area
- 337 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 27
- Heavy atoms
- 60
- Formal charge
- 0
- Complexity
- 1,450
Physicochemical properties
- Boiling point
- 1372.9 · 1372.9±65.0 °C(Predicted)
- Density
- 1.349 · 1.349
- storage temp.
- -15 °C · -15°C
- pka
- 3.49 · 3.49±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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