potassium 3-ethoxy-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate

C20H19FKN3O5 — CID 155963497

IUPACpotassium 3-ethoxy-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate
SMILESCCOCC(NC(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1F)C(=O)[O-].[K+]
InChIInChI=1S/C20H20FN3O5.K/c1-3-28-10-16(19(25)26)24-20(27)23-14-6-5-12(9-13(14)21)18-22-15-8-11(2)4-7-17(15)29-18;/h4-9,16H,3,10H2,1-2H3,(H,25,26)(H2,23,24,27);/q;+1/p-1
InChIKeyYFSAYGJHDVDSMK-UHFFFAOYSA-M
MW439.48 g/mol
LogP-0.78
Rot. Bonds7

About potassium 3-ethoxy-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate

potassium 3-ethoxy-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate (PubChem CID 155963497) has the molecular formula C20H19FKN3O5 and a molecular weight of 439.48 g/mol. Its IUPAC name is potassium 3-ethoxy-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate.

Molecular Properties

Compound Namepotassium 3-ethoxy-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate
PubChem CID155963497
Molecular FormulaC20H19FKN3O5
Molecular Weight439.48 g/mol
Exact Mass439.09
IUPAC Namepotassium 3-ethoxy-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate
SMILESCCOCC(NC(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1F)C(=O)[O-].[K+]
InChIInChI=1S/C20H20FN3O5.K/c1-3-28-10-16(19(25)26)24-20(27)23-14-6-5-12(9-13(14)21)18-22-15-8-11(2)4-7-17(15)29-18;/h4-9,16H,3,10H2,1-2H3,(H,25,26)(H2,23,24,27);/q;+1/p-1
InChIKeyYFSAYGJHDVDSMK-UHFFFAOYSA-M
XLogP-0.78
TPSA116.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of potassium 3-ethoxy-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate?
The IUPAC name of potassium 3-ethoxy-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate (CID 155963497) is potassium 3-ethoxy-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate.
What is the SMILES notation for potassium 3-ethoxy-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate?
The canonical SMILES for potassium 3-ethoxy-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate is CCOCC(NC(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1F)C(=O)[O-].[K+].
What is the InChIKey of potassium 3-ethoxy-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate?
The InChIKey is YFSAYGJHDVDSMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20FN3O5.K/c1-3-28-10-16(19(25)26)24-20(27)23-14-6-5-12(9-13(14)21)18-22-15-8-11(2)4-7-17(15)29-18;/h4-9,16H,3,10H2,1-2H3,(H,25,26)(H2,23,24,27);/q;+1/p-1.
What are the key properties of potassium 3-ethoxy-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate?
potassium 3-ethoxy-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate has a molecular weight of 439.48 g/mol, XLogP of -0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-ethoxy-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate is sourced from PubChem (CID 155963497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).