Basic information
- CAS
142453-08-5- Standard SMILES
COC(=O)[C@H](C)N(C(=O)CN1C(=O)CCC1=O)N(C(=O)OC(C)(C)C)C(=O)[C@@H]1CCCN1- InChIKey
FNGMIBFOJSXNIR-AVGNSLFASA-N- Molecular formula
- C20H30N4O8
- Average molar mass
- 454.5 g/mol
- Monoisotopic mass
- 454.20636393
Overview
structure given in first source; intermediate formed in the deamidation reaction of porcine adrenocorticotropin hormone
Names & identifiers
- Preferred name
- tert-Butyloxycarbonyl-prolyl-aminosuccinyl-glycyl-alanine methyl ester
- IUPAC
- methyl (2S)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-pyrrolidine-2-carbonyl]amino]amino]propanoate
- English name
- tert-butyloxycarbonyl-prolyl-aminosuccinyl-glycyl-alanine methyl ester
- Molecular formula
- C20H30N4O8
- Molecular weight
- 454.47
Names & synonyms
BpagaomeBoc-pro-asu-gly-ala-ome142453-08-5tert-Butyloxycarbonyl-prolyl-aminosuccinyl-glycyl-alanine methyl estertert-Butyloxycarbonylprolylaminosuccinylglycylalanine methyl estertert-Butyloxycarbonyl-L-prolyl-L-aminosuccinyl-glycyl-L-alanine methyl esterRefChem:1882691-Pyrrolidinecarboxylic acid, 2-(((1-(2-((2-methoxy-1-methyl-2-oxoethyl)amino)-2-oxoethyl)-2,5-dioxo-3-pyrrolidinyl)amino)carbonyl)-, 1,1-dimethylethyl ester, (3S-(1(R*),3R*(R*)))-
Database identifiers
- CAS
142453-08-5- PubChem CID
- 132437
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 790
Physicochemical properties
- Boiling point
- 723.96 · 723.960±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.324 · 1.324±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.881 · 12.881±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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