2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid

C13H17FN2O3 — CID 43468217

IUPAC2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1ccc(C(N)=O)cc1F)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-7(2)11(13(18)19)16-6-9-4-3-8(12(15)17)5-10(9)14/h3-5,7,11,16H,6H2,1-2H3,(H2,15,17)(H,18,19)
InChIKeyWQNZFQIZAUTCNA-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.12
Rot. Bonds6

About 2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid

2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid (PubChem CID 43468217) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid
PubChem CID43468217
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1ccc(C(N)=O)cc1F)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-7(2)11(13(18)19)16-6-9-4-3-8(12(15)17)5-10(9)14/h3-5,7,11,16H,6H2,1-2H3,(H2,15,17)(H,18,19)
InChIKeyWQNZFQIZAUTCNA-UHFFFAOYSA-N
XLogP1.12
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]benzamide
CID 65049143
(2R)-3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid
CID 120511025
3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid
CID 106463355
3-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzamide
CID 63011266
3-fluoro-4-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]benzamide
CID 81348792
3-fluoro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide
CID 43499793
2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
CID 163331541
3-fluoro-4-[(hexan-3-ylamino)methyl]benzamide
CID 62118950
4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-fluorobenzamide
CID 81375322
3-fluoro-4-[[1-(5-methylthiophen-2-yl)ethylamino]methyl]benzamide
CID 61474435
4-[(tert-butylamino)methyl]-3-fluorobenzamide
CID 28586612
4-fluoro-3-[(propan-2-ylamino)methyl]benzamide
CID 24694362

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid (CID 43468217) is 2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid is CC(C)C(NCc1ccc(C(N)=O)cc1F)C(=O)O.
What is the InChIKey of 2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid?
The InChIKey is WQNZFQIZAUTCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-7(2)11(13(18)19)16-6-9-4-3-8(12(15)17)5-10(9)14/h3-5,7,11,16H,6H2,1-2H3,(H2,15,17)(H,18,19).
What are the key properties of 2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid?
2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 43468217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).