Vanoxonin
Basic information
- CAS
86933-99-5- Standard SMILES
CC(=O)N(O)CCC[C@H](NC(=O)[C@@H](NC(=O)c1cccc(O)c1O)[C@@H](C)O)C(=O)O- InChIKey
KCWDMHXDGAWLOA-LQJRIPTKSA-N- Molecular formula
- C18H25N3O9
- Average molar mass
- 427.4 g/mol
- Monoisotopic mass
- 427.15907938
Overview
Vanoxonin is a dipeptide.
Names & identifiers
- Preferred name
- Vanoxonin
- IUPAC
- (2S)-5-[acetyl(hydroxy)amino]-2-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]amino]pentanoic acid
- English name
- vanoxonin
- Molecular formula
- C18H25N3O9
- Molecular weight
- 427.41
Names & synonyms
Vanoxonin86933-99-5(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S,3R)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]amino]pentanoic acidL-Ornithine, N5-acetyl-N2-(N-(2,3-dihydroxybenzoyl)-L-threonyl)-N5-hydroxy-N-(2,3-dihydroxybenzoyl)threonyl-(N-omega-acetyl-N-omega-hydroxy)ornithine(2S)-5-(acetyl(hydroxy)amino)-2-(((2S,3R)-2-((2,3-dihydroxybenzoyl)amino)-3-hydroxybutanoyl)amino)pentanoic acidRefChem:193711N-(2,3-dihydroxybenzoyl)-L-threonyl-N5-acetyl-N5-hydroxy-L-ornithineAntibiotic MG 245CF2AMG-245-CF2-AN(sup 5)-Acetyl-N(sup 2)-(N-(2,3-dihydroxybenzoyl)-L-threonyl)-N(sup 5)-hydroxy-L-ornithineorb1701489
Show more names
Antibitic MG-245CF2A(+)-N-(2,3-Dihydroxybenzoyl)-L-Thr-N5-Ac-N5-hydroxy-L-Orn-OHN5-Acetyl-N2-[N-(2,3-dihydroxybenzoyl)-L-threonyl]-N5-hydroxy-L-ornithine
CHEBI:223023C18H25N3O9DTXSID201007192AKOS040747570(S)-2-((2S,3R)-2-(2,3-dihydroxybenzamido)-3-hydroxybutanamido)-5-(N-hydroxyacetamido)pentanoic acidL-Ornithine, N(sup 5)-acetyl-N(sup 2)-(N-(2,3-dihydroxybenzoyl)-L-threonyl)-N(sup 5)-hydroxy-CS-0089418T26315
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 197 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 10
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 630
Physicochemical properties
- Density
- 1.46 · 1.460±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- -20 °C · -20°C
- form
- A solid
- pka
- 3.265 · 3.265±0.10(predicted)
Chemistry & industry
Applications
UsesVanoxonin is an inhibitor of thymidylate synthase found in Saccharopolyspora hirsuta with an IC50 value of 0.7 μg/mL[1].
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Compound notes
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