2-ethyl-2-[(4-fluoro-3-methylphenyl)carbamoylamino]butanoic acid

C14H19FN2O3 — CID 79803594

IUPAC2-ethyl-2-[(4-fluoro-3-methylphenyl)carbamoylamino]butanoic acid
SMILESCCC(CC)(NC(=O)Nc1ccc(F)c(C)c1)C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-4-14(5-2,12(18)19)17-13(20)16-10-6-7-11(15)9(3)8-10/h6-8H,4-5H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyHKLAWSOUTPNFKT-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.90
Rot. Bonds5

About 2-ethyl-2-[(4-fluoro-3-methylphenyl)carbamoylamino]butanoic acid

2-ethyl-2-[(4-fluoro-3-methylphenyl)carbamoylamino]butanoic acid (PubChem CID 79803594) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-ethyl-2-[(4-fluoro-3-methylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(4-fluoro-3-methylphenyl)carbamoylamino]butanoic acid
PubChem CID79803594
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name2-ethyl-2-[(4-fluoro-3-methylphenyl)carbamoylamino]butanoic acid
SMILESCCC(CC)(NC(=O)Nc1ccc(F)c(C)c1)C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-4-14(5-2,12(18)19)17-13(20)16-10-6-7-11(15)9(3)8-10/h6-8H,4-5H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyHKLAWSOUTPNFKT-UHFFFAOYSA-N
XLogP2.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 79801294
2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 62813765
2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 62812916
2-ethyl-2-[[(4-fluoro-3-methylphenyl)carbamoylamino]methyl]butanoic acid
CID 115431128
2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-ethylbutanoic acid
CID 107576346
2-ethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 139384639
2-[(3-chloro-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 107368764
2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 79803571
2-ethyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 79804133
ethyl 2-[(4-fluoro-3-methylphenyl)carbamoylamino]acetate
CID 62813455
2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
CID 139384591
2-[(4-chloro-3-cyanophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 139384614

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(4-fluoro-3-methylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of 2-ethyl-2-[(4-fluoro-3-methylphenyl)carbamoylamino]butanoic acid (CID 79803594) is 2-ethyl-2-[(4-fluoro-3-methylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(4-fluoro-3-methylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(4-fluoro-3-methylphenyl)carbamoylamino]butanoic acid is CCC(CC)(NC(=O)Nc1ccc(F)c(C)c1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(4-fluoro-3-methylphenyl)carbamoylamino]butanoic acid?
The InChIKey is HKLAWSOUTPNFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-4-14(5-2,12(18)19)17-13(20)16-10-6-7-11(15)9(3)8-10/h6-8H,4-5H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-ethyl-2-[(4-fluoro-3-methylphenyl)carbamoylamino]butanoic acid?
2-ethyl-2-[(4-fluoro-3-methylphenyl)carbamoylamino]butanoic acid has a molecular weight of 282.31 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(4-fluoro-3-methylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 79803594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).