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

C16H21F2NO3 — CID 120516951

IUPAC2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)CC(C)c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C16H21F2NO3/c1-4-7-16(3,15(21)22)19-14(20)8-10(2)12-6-5-11(17)9-13(12)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyRCNXNLUWWBMFRP-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.22
Rot. Bonds7

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

2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpentanoic acid (PubChem CID 120516951) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpentanoic acid
PubChem CID120516951
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Name2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)CC(C)c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C16H21F2NO3/c1-4-7-16(3,15(21)22)19-14(20)8-10(2)12-6-5-11(17)9-13(12)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyRCNXNLUWWBMFRP-UHFFFAOYSA-N
XLogP3.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
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-fluorophenyl)butanoylamino]-2-methylpentanoic acid
CID 119192367
2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpropanoic acid
CID 120515884
2-[3-(2,4-difluorophenyl)butanoylamino]propanoic acid
CID 120523631
2-[3-(2,4-difluorophenyl)butanoylamino]hexanoic acid
CID 120537901
2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]-2-methylpentanoic acid
CID 65055942
(2S,3S)-2-[3-(2,4-difluorophenyl)butanoylamino]-3-methylpentanoic acid
CID 120517404
2-[(5-fluoro-2-hydroxybenzoyl)amino]-2-methylpentanoic acid
CID 115298445
2-[(2,5-difluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 63792612
2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid
CID 43618993
2-[3-(4-fluorophenoxy)propanoylamino]-2-methylpentanoic acid
CID 43618706
2-(tert-butylamino)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 31311994
2-[(4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 43619154

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpentanoic acid (CID 120516951) is 2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpentanoic acid is CCCC(C)(NC(=O)CC(C)c1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpentanoic acid?
The InChIKey is RCNXNLUWWBMFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-4-7-16(3,15(21)22)19-14(20)8-10(2)12-6-5-11(17)9-13(12)18/h5-6,9-10H,4,7-8H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpentanoic acid?
2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpentanoic acid has a molecular weight of 313.34 g/mol, XLogP of 3.22, 7 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]-2-methylpentanoic acid is sourced from PubChem (CID 120516951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).