2-[[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]methyl]-2-ethylbutanoic acid

C18H23F2NO3 — CID 120533442

IUPAC2-[[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)C1(c2ccc(F)cc2F)CCC1)C(=O)O
InChIInChI=1S/C18H23F2NO3/c1-3-17(4-2,16(23)24)11-21-15(22)18(8-5-9-18)13-7-6-12(19)10-14(13)20/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyHJVRDLPDAICVSY-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.39
Rot. Bonds7

About 2-[[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]methyl]-2-ethylbutanoic acid

2-[[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]methyl]-2-ethylbutanoic acid (PubChem CID 120533442) has the molecular formula C18H23F2NO3 and a molecular weight of 339.38 g/mol. Its IUPAC name is 2-[[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]methyl]-2-ethylbutanoic acid
PubChem CID120533442
Molecular FormulaC18H23F2NO3
Molecular Weight339.38 g/mol
Exact Mass339.16
IUPAC Name2-[[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)C1(c2ccc(F)cc2F)CCC1)C(=O)O
InChIInChI=1S/C18H23F2NO3/c1-3-17(4-2,16(23)24)11-21-15(22)18(8-5-9-18)13-7-6-12(19)10-14(13)20/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyHJVRDLPDAICVSY-UHFFFAOYSA-N
XLogP3.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 919508
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CID 4034195
4,4,4-Trifluoro-3-phenylacetylamino-butyric acid
CID 4087074
3-(2-Phenylacetamido)propanoic acid
CID 3951135
3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoic acid
CID 9838505
4-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanoic acid
CID 11346846
3-[[2-(2-Fluorophenyl)-2-methylpropanoyl]amino]-2,2-dimethylpropanamide
CID 53565221
Ethyl 3-[(1-phenylcyclopentanecarbonyl)amino]propanoate
CID 61808751
3-[[2-(2-Fluorophenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid
CID 65261647
1-(4-fluorophenyl)-N-(3-hydroxy-4,4-dimethylpentyl)cyclopropanecarboxamide
CID 71787603
1-(2,4-difluorophenyl)-N-ethyl-N-methylcyclobutane-1-carboxamide
CID 84596495
3-[[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]amino]propanoic acid
CID 156018615

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]methyl]-2-ethylbutanoic acid (CID 120533442) is 2-[[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)C1(c2ccc(F)cc2F)CCC1)C(=O)O.
What is the InChIKey of 2-[[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]methyl]-2-ethylbutanoic acid?
The InChIKey is HJVRDLPDAICVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO3/c1-3-17(4-2,16(23)24)11-21-15(22)18(8-5-9-18)13-7-6-12(19)10-14(13)20/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-[[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]methyl]-2-ethylbutanoic acid?
2-[[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]methyl]-2-ethylbutanoic acid has a molecular weight of 339.38 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 120533442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).