2-amino-3-[[3-(3-ethylimidazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid

C15H17FN4O3 — CID 164527008

IUPAC2-amino-3-[[3-(3-ethylimidazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
SMILESCCn1cncc1-c1cc(F)cc(C(=O)NCC(N)C(=O)O)c1
InChIInChI=1S/C15H17FN4O3/c1-2-20-8-18-7-13(20)9-3-10(5-11(16)4-9)14(21)19-6-12(17)15(22)23/h3-5,7-8,12H,2,6,17H2,1H3,(H,19,21)(H,22,23)
InChIKeyIFZGSISPAUUKOZ-UHFFFAOYSA-N
MW320.32 g/mol
LogP0.85
Rot. Bonds6

About 2-amino-3-[[3-(3-ethylimidazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid

2-amino-3-[[3-(3-ethylimidazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid (PubChem CID 164527008) has the molecular formula C15H17FN4O3 and a molecular weight of 320.32 g/mol. Its IUPAC name is 2-amino-3-[[3-(3-ethylimidazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[3-(3-ethylimidazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
PubChem CID164527008
Molecular FormulaC15H17FN4O3
Molecular Weight320.32 g/mol
Exact Mass320.13
IUPAC Name2-amino-3-[[3-(3-ethylimidazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
SMILESCCn1cncc1-c1cc(F)cc(C(=O)NCC(N)C(=O)O)c1
InChIInChI=1S/C15H17FN4O3/c1-2-20-8-18-7-13(20)9-3-10(5-11(16)4-9)14(21)19-6-12(17)15(22)23/h3-5,7-8,12H,2,6,17H2,1H3,(H,19,21)(H,22,23)
InChIKeyIFZGSISPAUUKOZ-UHFFFAOYSA-N
XLogP0.85
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-ethylimidazol-4-yl)-5-fluorobenzoic acid
CID 164526864
(2R)-2-amino-3-[[3-(5-ethyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164526780
(2R)-2-amino-3-[[3-[4-(difluoromethyl)-1-propylpyrazol-5-yl]-5-fluorobenzoyl]amino]propanoic acid
CID 164527065
(2R)-2-amino-3-[[3-(2-ethylphenyl)-5-fluorobenzoyl]amino]propanoic acid
CID 164526841
(2R)-2-amino-3-[[3-(5-tert-butyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527264
(2R)-2-amino-3-[[3-fluoro-5-[4-(methoxymethyl)-1-methylpyrazol-3-yl]benzoyl]amino]propanoic acid
CID 164527223
2-amino-3-[[3-(2-carbamoylphenyl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527255
(2R)-2-amino-3-[[3-fluoro-5-(1-methylcyclopropyl)benzoyl]amino]propanoic acid
CID 164527590
phenyl 2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate
CID 167117374
(2R)-2-amino-3-[[3-(2-ethyl-4-methylpyrazolidin-3-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527298
methyl 2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate
CID 167117347
(2R)-2-amino-3-[[3-(1,3,5-trimethylpyrazol-4-yl)benzoyl]amino]propanoic acid
CID 164527678

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[3-(3-ethylimidazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid?
The IUPAC name of 2-amino-3-[[3-(3-ethylimidazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid (CID 164527008) is 2-amino-3-[[3-(3-ethylimidazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid.
What is the SMILES notation for 2-amino-3-[[3-(3-ethylimidazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid?
The canonical SMILES for 2-amino-3-[[3-(3-ethylimidazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid is CCn1cncc1-c1cc(F)cc(C(=O)NCC(N)C(=O)O)c1.
What is the InChIKey of 2-amino-3-[[3-(3-ethylimidazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid?
The InChIKey is IFZGSISPAUUKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O3/c1-2-20-8-18-7-13(20)9-3-10(5-11(16)4-9)14(21)19-6-12(17)15(22)23/h3-5,7-8,12H,2,6,17H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 2-amino-3-[[3-(3-ethylimidazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid?
2-amino-3-[[3-(3-ethylimidazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid has a molecular weight of 320.32 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[3-(3-ethylimidazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid is sourced from PubChem (CID 164527008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).