3-[2,6-difluoro-N-(3-methylbutanoyl)anilino]propanoic acid

C14H17F2NO3 — CID 82321349

IUPAC3-[2,6-difluoro-N-(3-methylbutanoyl)anilino]propanoic acid
SMILESCC(C)CC(=O)N(CCC(=O)O)c1c(F)cccc1F
InChIInChI=1S/C14H17F2NO3/c1-9(2)8-12(18)17(7-6-13(19)20)14-10(15)4-3-5-11(14)16/h3-5,9H,6-8H2,1-2H3,(H,19,20)
InChIKeyZTPOEZMWECVQPI-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.82
Rot. Bonds6

About 3-[2,6-difluoro-N-(3-methylbutanoyl)anilino]propanoic acid

3-[2,6-difluoro-N-(3-methylbutanoyl)anilino]propanoic acid (PubChem CID 82321349) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is 3-[2,6-difluoro-N-(3-methylbutanoyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[2,6-difluoro-N-(3-methylbutanoyl)anilino]propanoic acid
PubChem CID82321349
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name3-[2,6-difluoro-N-(3-methylbutanoyl)anilino]propanoic acid
SMILESCC(C)CC(=O)N(CCC(=O)O)c1c(F)cccc1F
InChIInChI=1S/C14H17F2NO3/c1-9(2)8-12(18)17(7-6-13(19)20)14-10(15)4-3-5-11(14)16/h3-5,9H,6-8H2,1-2H3,(H,19,20)
InChIKeyZTPOEZMWECVQPI-UHFFFAOYSA-N
XLogP2.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-acetyl-N-(3-methylbutanoyl)anilino]propanoic acid
CID 82321334
2-[2-fluoro-N-(3-methylbutanoyl)anilino]acetic acid
CID 28765412
3-(2,6-difluoro-N-propylanilino)propanoic acid
CID 82317826
3-[N-(carboxymethyl)-2,6-difluoroanilino]propanoic acid
CID 82317064
3-(N-butanoyl-2,6-dichloroanilino)propanoic acid
CID 82320751
3-[1-(2-fluorophenyl)propan-2-yl-propan-2-ylamino]propanoic acid
CID 114834684
4-(2,6-difluorophenyl)pentanoic acid
CID 135358255
3-[(2-fluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid
CID 60829140
3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid
CID 82319254
3-(N-acetyl-2,6-difluoroanilino)-N-(3-chlorophenyl)propanamide
CID 113135426
3-[3-(2,4-difluorophenyl)butanoyl-methylamino]propanoic acid
CID 120525006
3-[2-amino-N-(3-methylpentanoyl)anilino]propanoic acid
CID 114873529

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-N-(3-methylbutanoyl)anilino]propanoic acid?
The IUPAC name of 3-[2,6-difluoro-N-(3-methylbutanoyl)anilino]propanoic acid (CID 82321349) is 3-[2,6-difluoro-N-(3-methylbutanoyl)anilino]propanoic acid.
What is the SMILES notation for 3-[2,6-difluoro-N-(3-methylbutanoyl)anilino]propanoic acid?
The canonical SMILES for 3-[2,6-difluoro-N-(3-methylbutanoyl)anilino]propanoic acid is CC(C)CC(=O)N(CCC(=O)O)c1c(F)cccc1F.
What is the InChIKey of 3-[2,6-difluoro-N-(3-methylbutanoyl)anilino]propanoic acid?
The InChIKey is ZTPOEZMWECVQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-9(2)8-12(18)17(7-6-13(19)20)14-10(15)4-3-5-11(14)16/h3-5,9H,6-8H2,1-2H3,(H,19,20).
What are the key properties of 3-[2,6-difluoro-N-(3-methylbutanoyl)anilino]propanoic acid?
3-[2,6-difluoro-N-(3-methylbutanoyl)anilino]propanoic acid has a molecular weight of 285.29 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-difluoro-N-(3-methylbutanoyl)anilino]propanoic acid is sourced from PubChem (CID 82321349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).