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

C13H17FN2O3 — CID 79801294

IUPAC2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)Nc1ccc(F)c(C)c1)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-4-13(3,11(17)18)16-12(19)15-9-5-6-10(14)8(2)7-9/h5-7H,4H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyIJVZMNKBNUQHID-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.51
Rot. Bonds4

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

2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylbutanoic acid (PubChem CID 79801294) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylbutanoic acid
PubChem CID79801294
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)Nc1ccc(F)c(C)c1)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-4-13(3,11(17)18)16-12(19)15-9-5-6-10(14)8(2)7-9/h5-7H,4H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyIJVZMNKBNUQHID-UHFFFAOYSA-N
XLogP2.51
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 62812916
2-ethyl-2-[(4-fluoro-3-methylphenyl)carbamoylamino]butanoic acid
CID 79803594
2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 62813765
2-methyl-2-[(3-methylphenyl)carbamoylamino]butanoic acid
CID 79792256
2-ethyl-2-[[(4-fluoro-3-methylphenyl)carbamoylamino]methyl]butanoic acid
CID 115431128
2-methyl-2-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]butanoic acid
CID 107642257
2-[(4-ethylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 79798274
2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid
CID 79798189
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79801719
2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 107576585
N-(4-fluoro-3-methylphenyl)-2,2-dimethylpropanamide
CID 63235993
N-(4-fluoro-3-methylphenyl)-2-oxoacetamide
CID 115165884

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylbutanoic acid (CID 79801294) is 2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)Nc1ccc(F)c(C)c1)C(=O)O.
What is the InChIKey of 2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylbutanoic acid?
The InChIKey is IJVZMNKBNUQHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-4-13(3,11(17)18)16-12(19)15-9-5-6-10(14)8(2)7-9/h5-7H,4H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylbutanoic acid?
2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylbutanoic acid has a molecular weight of 268.29 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 79801294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).