4-[[3-carboxy-2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]propanoyl]amino]pyridine-3-carboxylic acid

C20H16Cl2N4O6 — CID 174289486

IUPAC4-[[3-carboxy-2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]propanoyl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)CC(NCc1ncc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ccncc1C(=O)O
InChIInChI=1S/C20H16Cl2N4O6/c21-10-1-2-13(22)11(5-10)16-8-25-17(32-16)9-24-15(6-18(27)28)19(29)26-14-3-4-23-7-12(14)20(30)31/h1-5,7-8,15,24H,6,9H2,(H,27,28)(H,30,31)(H,23,26,29)
InChIKeyHUFOOAGBFHFITF-UHFFFAOYSA-N
MW479.28 g/mol
LogP3.31
Rot. Bonds9

About 4-[[3-carboxy-2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]propanoyl]amino]pyridine-3-carboxylic acid

4-[[3-carboxy-2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]propanoyl]amino]pyridine-3-carboxylic acid (PubChem CID 174289486) has the molecular formula C20H16Cl2N4O6 and a molecular weight of 479.28 g/mol. Its IUPAC name is 4-[[3-carboxy-2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]propanoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[3-carboxy-2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]propanoyl]amino]pyridine-3-carboxylic acid
PubChem CID174289486
Molecular FormulaC20H16Cl2N4O6
Molecular Weight479.28 g/mol
Exact Mass478.04
IUPAC Name4-[[3-carboxy-2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]propanoyl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)CC(NCc1ncc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ccncc1C(=O)O
InChIInChI=1S/C20H16Cl2N4O6/c21-10-1-2-13(22)11(5-10)16-8-25-17(32-16)9-24-15(6-18(27)28)19(29)26-14-3-4-23-7-12(14)20(30)31/h1-5,7-8,15,24H,6,9H2,(H,27,28)(H,30,31)(H,23,26,29)
InChIKeyHUFOOAGBFHFITF-UHFFFAOYSA-N
XLogP3.31
TPSA154.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.28
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-carboxy-2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]propanoyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 4-[[3-carboxy-2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]propanoyl]amino]pyridine-3-carboxylic acid (CID 174289486) is 4-[[3-carboxy-2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]propanoyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[[3-carboxy-2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]propanoyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[[3-carboxy-2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]propanoyl]amino]pyridine-3-carboxylic acid is O=C(O)CC(NCc1ncc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ccncc1C(=O)O.
What is the InChIKey of 4-[[3-carboxy-2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]propanoyl]amino]pyridine-3-carboxylic acid?
The InChIKey is HUFOOAGBFHFITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O6/c21-10-1-2-13(22)11(5-10)16-8-25-17(32-16)9-24-15(6-18(27)28)19(29)26-14-3-4-23-7-12(14)20(30)31/h1-5,7-8,15,24H,6,9H2,(H,27,28)(H,30,31)(H,23,26,29).
What are the key properties of 4-[[3-carboxy-2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]propanoyl]amino]pyridine-3-carboxylic acid?
4-[[3-carboxy-2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]propanoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 479.28 g/mol, XLogP of 3.31, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-carboxy-2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]propanoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 174289486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).