2-[3-(2,4-difluorophenyl)butanoylamino]hexanoic acid

C16H21F2NO3 — CID 120537901

IUPAC2-[3-(2,4-difluorophenyl)butanoylamino]hexanoic acid
SMILESCCCCC(NC(=O)CC(C)c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C16H21F2NO3/c1-3-4-5-14(16(21)22)19-15(20)8-10(2)12-7-6-11(17)9-13(12)18/h6-7,9-10,14H,3-5,8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyNSINZRQXOKFLLY-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.22
Rot. Bonds8

About 2-[3-(2,4-difluorophenyl)butanoylamino]hexanoic acid

2-[3-(2,4-difluorophenyl)butanoylamino]hexanoic acid (PubChem CID 120537901) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-[3-(2,4-difluorophenyl)butanoylamino]hexanoic acid.

Molecular Properties

Compound Name2-[3-(2,4-difluorophenyl)butanoylamino]hexanoic acid
PubChem CID120537901
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Name2-[3-(2,4-difluorophenyl)butanoylamino]hexanoic acid
SMILESCCCCC(NC(=O)CC(C)c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C16H21F2NO3/c1-3-4-5-14(16(21)22)19-15(20)8-10(2)12-7-6-11(17)9-13(12)18/h6-7,9-10,14H,3-5,8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyNSINZRQXOKFLLY-UHFFFAOYSA-N
XLogP3.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(2,4-difluorophenyl)butanoylamino]propanoic acid
CID 120523631
(2S,3S)-2-[3-(2,4-difluorophenyl)butanoylamino]-3-methylpentanoic acid
CID 120517404
2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpentanoic acid
CID 120516951
(2S)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]hexanoic acid
CID 120615201
2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpropanoic acid
CID 120515884
(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]hexanoic acid
CID 107144035
(2S)-2-[4-(2,4-difluorophenyl)butan-2-ylamino]hexanoic acid
CID 122044654
ethyl (2S)-2-[[(3S)-3-(2,4-difluorophenyl)butanoyl]amino]-3-pyridin-2-ylpropanoate
CID 100633754
(2S)-2-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid
CID 107144586
(2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid
CID 107143886
(2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid
CID 120615590
(2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid
CID 107564266

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-difluorophenyl)butanoylamino]hexanoic acid?
The IUPAC name of 2-[3-(2,4-difluorophenyl)butanoylamino]hexanoic acid (CID 120537901) is 2-[3-(2,4-difluorophenyl)butanoylamino]hexanoic acid.
What is the SMILES notation for 2-[3-(2,4-difluorophenyl)butanoylamino]hexanoic acid?
The canonical SMILES for 2-[3-(2,4-difluorophenyl)butanoylamino]hexanoic acid is CCCCC(NC(=O)CC(C)c1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 2-[3-(2,4-difluorophenyl)butanoylamino]hexanoic acid?
The InChIKey is NSINZRQXOKFLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-3-4-5-14(16(21)22)19-15(20)8-10(2)12-7-6-11(17)9-13(12)18/h6-7,9-10,14H,3-5,8H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[3-(2,4-difluorophenyl)butanoylamino]hexanoic acid?
2-[3-(2,4-difluorophenyl)butanoylamino]hexanoic acid has a molecular weight of 313.34 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-difluorophenyl)butanoylamino]hexanoic acid is sourced from PubChem (CID 120537901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).