2-[[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoyl]amino]propanoic acid

C23H20F2N4O5 — CID 23441747

IUPAC2-[[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(C(=O)NC(C)C(=O)O)c3)c(F)c(C)c2F)c1
InChIInChI=1S/C23H20F2N4O5/c1-11-17(24)21(33-15-7-3-5-13(9-15)19(26)27)29-22(18(11)25)34-16-8-4-6-14(10-16)20(30)28-12(2)23(31)32/h3-10,12H,1-2H3,(H3,26,27)(H,28,30)(H,31,32)
InChIKeyDAJKERSSESMBEC-UHFFFAOYSA-N
MW470.43 g/mol
LogP3.74
Rot. Bonds8

About 2-[[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoyl]amino]propanoic acid

2-[[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoyl]amino]propanoic acid (PubChem CID 23441747) has the molecular formula C23H20F2N4O5 and a molecular weight of 470.43 g/mol. Its IUPAC name is 2-[[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoyl]amino]propanoic acid
PubChem CID23441747
Molecular FormulaC23H20F2N4O5
Molecular Weight470.43 g/mol
Exact Mass470.14
IUPAC Name2-[[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(C(=O)NC(C)C(=O)O)c3)c(F)c(C)c2F)c1
InChIInChI=1S/C23H20F2N4O5/c1-11-17(24)21(33-15-7-3-5-13(9-15)19(26)27)29-22(18(11)25)34-16-8-4-6-14(10-16)20(30)28-12(2)23(31)32/h3-10,12H,1-2H3,(H3,26,27)(H,28,30)(H,31,32)
InChIKeyDAJKERSSESMBEC-UHFFFAOYSA-N
XLogP3.74
TPSA147.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[6-(3-chlorophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide
CID 10883641
3-[[3,5-difluoro-4-methyl-6-[3-(trifluoromethyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide
CID 11122714
3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]benzenecarboximidamide
CID 10668443
3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide
CID 10623670
2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-methoxybenzoic acid
CID 69496425
methyl 2-[[6-[3-(3-carbamimidoylphenyl)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-chlorobenzoate
CID 69496985
(2S)-2-[(3-methoxybenzoyl)amino]propanoic acid
CID 42254442
(2S)-2-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120525960
(2R)-2-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120526943
methyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-pyridinyl]oxy]benzoate
CID 135601296
(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571628
4-[[6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]amino]-3-hydroxybenzenecarboximidamide
CID 23441607

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoyl]amino]propanoic acid?
The IUPAC name of 2-[[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoyl]amino]propanoic acid (CID 23441747) is 2-[[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoyl]amino]propanoic acid is [H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(C(=O)NC(C)C(=O)O)c3)c(F)c(C)c2F)c1.
What is the InChIKey of 2-[[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoyl]amino]propanoic acid?
The InChIKey is DAJKERSSESMBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O5/c1-11-17(24)21(33-15-7-3-5-13(9-15)19(26)27)29-22(18(11)25)34-16-8-4-6-14(10-16)20(30)28-12(2)23(31)32/h3-10,12H,1-2H3,(H3,26,27)(H,28,30)(H,31,32).
What are the key properties of 2-[[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoyl]amino]propanoic acid?
2-[[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoyl]amino]propanoic acid has a molecular weight of 470.43 g/mol, XLogP of 3.74, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 23441747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).