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Methyl 2-[[4-fluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoyl]amino]propanoate

C16H17FN4O4 — CID 166225265

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 2-[[4-fluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1ccc(F)cc1NC(=O)c1cncn1C
InChIInChI=1S/C16H17FN4O4/c1-9(16(24)25-3)19-14(22)11-5-4-10(17)6-12(11)20-15(23)13-7-18-8-21(13)2/h4-9H,1-3H3,(H,19,22)(H,20,23)
InChIKeyNWNXTMCIJYVWBT-UHFFFAOYSA-N
MW348.33 g/mol
LogP1.10
Rot. Bonds5

About Methyl 2-[[4-fluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoyl]amino]propanoate

Methyl 2-[[4-fluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoyl]amino]propanoate (PubChem CID 166225265) has the molecular formula C16H17FN4O4 and a molecular weight of 348.33 g/mol. Its IUPAC name is methyl 2-[[4-fluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoyl]amino]propanoate.

Molecular Properties

Compound NameMethyl 2-[[4-fluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoyl]amino]propanoate
PubChem CID166225265
Molecular FormulaC16H17FN4O4
Molecular Weight348.33 g/mol
Exact Mass348.12
IUPAC Namemethyl 2-[[4-fluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1ccc(F)cc1NC(=O)c1cncn1C
InChIInChI=1S/C16H17FN4O4/c1-9(16(24)25-3)19-14(22)11-5-4-10(17)6-12(11)20-15(23)13-7-18-8-21(13)2/h4-9H,1-3H3,(H,19,22)(H,20,23)
InChIKeyNWNXTMCIJYVWBT-UHFFFAOYSA-N
XLogP1.10
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Methyl 2-[[4-fluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoyl]amino]propanoate?
The IUPAC name of Methyl 2-[[4-fluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoyl]amino]propanoate (CID 166225265) is methyl 2-[[4-fluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoyl]amino]propanoate.
What is the SMILES notation for Methyl 2-[[4-fluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoyl]amino]propanoate?
The canonical SMILES for Methyl 2-[[4-fluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoyl]amino]propanoate is COC(=O)C(C)NC(=O)c1ccc(F)cc1NC(=O)c1cncn1C.
What is the InChIKey of Methyl 2-[[4-fluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoyl]amino]propanoate?
The InChIKey is NWNXTMCIJYVWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O4/c1-9(16(24)25-3)19-14(22)11-5-4-10(17)6-12(11)20-15(23)13-7-18-8-21(13)2/h4-9H,1-3H3,(H,19,22)(H,20,23).
What are the key properties of Methyl 2-[[4-fluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoyl]amino]propanoate?
Methyl 2-[[4-fluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoyl]amino]propanoate has a molecular weight of 348.33 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 2-[[4-fluoro-2-[(3-methylimidazole-4-carbonyl)amino]benzoyl]amino]propanoate is sourced from PubChem (CID 166225265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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