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

C14H17F2NO3 — CID 120515884

IUPAC2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpropanoic acid
SMILESCC(CC(=O)NC(C)(C)C(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C14H17F2NO3/c1-8(10-5-4-9(15)7-11(10)16)6-12(18)17-14(2,3)13(19)20/h4-5,7-8H,6H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyIQBVVWLLEWHQTC-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.44
Rot. Bonds5

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

2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpropanoic acid (PubChem CID 120515884) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is 2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpropanoic acid
PubChem CID120515884
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpropanoic acid
SMILESCC(CC(=O)NC(C)(C)C(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C14H17F2NO3/c1-8(10-5-4-9(15)7-11(10)16)6-12(18)17-14(2,3)13(19)20/h4-5,7-8H,6H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyIQBVVWLLEWHQTC-UHFFFAOYSA-N
XLogP2.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpentanoic acid
CID 120516951
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]hexanoic acid
CID 120537901
2-[4-(2,4-difluorophenoxy)butanoylamino]-2-methylpropanoic acid
CID 119187526
3-[3-(2,4-difluorophenyl)butanoyl-methylamino]propanoic acid
CID 120525006
3-acetamido-3-(2,4-difluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)propanamide
CID 110000728
2-(tert-butylamino)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 31311994
3-amino-N-[2-(2,4-difluorophenyl)propyl]butanamide;hydrochloride
CID 119780239
N-[1-(2,4-difluorophenyl)ethyl]-3-hydroxy-3-phenylbutanamide
CID 110024335
3-(2,4-difluorophenyl)-2-methylbutanoic acid
CID 79729834
2-[4-[2-[3-(2,4-difluorophenyl)butanoylamino]ethyl]phenoxy]acetic acid
CID 120529005

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpropanoic acid (CID 120515884) is 2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpropanoic acid is CC(CC(=O)NC(C)(C)C(=O)O)c1ccc(F)cc1F.
What is the InChIKey of 2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpropanoic acid?
The InChIKey is IQBVVWLLEWHQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-8(10-5-4-9(15)7-11(10)16)6-12(18)17-14(2,3)13(19)20/h4-5,7-8H,6H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpropanoic acid?
2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpropanoic acid has a molecular weight of 285.29 g/mol, XLogP of 2.44, 5 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-methylpropanoic acid is sourced from PubChem (CID 120515884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).