Detoxin C1
Basic information
- CAS
74717-53-6- Standard SMILES
CC(=O)N[C@@H](Cc1ccccc1)C(=O)O[C@@H](CC(=O)O)[C@@H]1[C@H](OC(C)=O)CCN1C(=O)[C@@H](N)C(C)C- InChIKey
WVEVNNJWNJDGSX-QWCYLASJSA-N- Molecular formula
- C25H35N3O8
- Average molar mass
- 505.6 g/mol
- Monoisotopic mass
- 505.24241508
Overview
Detoxin C1 is a peptide.
Names & identifiers
- Preferred name
- Detoxin C1
- IUPAC
- (3S)-3-[(2S)-2-acetamido-3-phenylpropanoyl]oxy-3-[(2S,3R)-3-acetyloxy-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]propanoic acid
- English name
- Detoxin C1
- Molecular formula
- C25H35N3O8
- Molecular weight
- 505.5607
Names & synonyms
Detoxin C1Detoxin calpha1Detoxin C1 [MI]74717-53-6UNII-Y7SRQ09W8RY7SRQ09W8RDETOXIN C.ALPHA.1(3S)-3-[(2S)-2-acetamido-3-phenylpropanoyl]oxy-3-[(2S,3R)-3-acetyloxy-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]propanoic acidL-Phenylalanine, N-acetyl-, (1S)-1-((2S,3R)-3-(acetyloxy)-1-((2S)-2-amino-3-methyl-1-oxobutyl)-2-pyrrolidinyl)-2-carboxyethyl ester(3S)-3-((2S)-2-acetamido-3-phenylpropanoyl)oxy-3-((2S,3R)-3-acetyloxy-1-((2S)-2-amino-3-methylbutanoyl)pyrrolidin-2-yl)propanoic acid(3S)-3-((2S,3R)-3-(Acetyloxy)-1-((2S)-2-amino-3-methylbutanoyl)pyrrolidin-2-yl)-3-(((2S)-2-((1-hydroxyethylidene)amino)-3-phenylpropanoyl)oxy)propanoate(3S)-3-[(2S,3R)-3-(Acetyloxy)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-{[(2S)-2-[(1-hydroxyethylidene)amino]-3-phenylpropanoyl]oxy}propanoate
Show more names
Detoxin C1,Detoxin C-1
RefChem:132338SCHEMBL29884951CHEBI:224271(S)-3-((2S,3R)-1-(L-valyl)-3-acetoxypyrrolidin-2-yl)-3-((acetyl-L-phenylalanyl)oxy)propanoic acidCS-0077059Q27294359
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 165 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 13
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 811
Physicochemical properties
- Melting point
- 142 · 142-144°
- alpha
- 25 · D25 -23° (c = 1 in methanol)
- pka
- 8 · 8.0, 3.9(at 25℃)
- FDA UNII
- 7 SRQ09W8R · Y7SRQ09W8R
Chemistry & industry
Applications
UsesIn mixtures with blasticidin S, to decrease phytotoxicity to rice plants.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…