3-amino-4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoic acid

C12H15FN2O3 — CID 115181260

IUPAC3-amino-4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoic acid
SMILESCc1cc(N(C)C(=O)C(N)CC(=O)O)ccc1F
InChIInChI=1S/C12H15FN2O3/c1-7-5-8(3-4-9(7)13)15(2)12(18)10(14)6-11(16)17/h3-5,10H,6,14H2,1-2H3,(H,16,17)
InChIKeyANZRBNHNSXMCNS-UHFFFAOYSA-N
MW254.26 g/mol
LogP0.90
Rot. Bonds4

About 3-amino-4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoic acid

3-amino-4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoic acid (PubChem CID 115181260) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-amino-4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoic acid
PubChem CID115181260
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name3-amino-4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoic acid
SMILESCc1cc(N(C)C(=O)C(N)CC(=O)O)ccc1F
InChIInChI=1S/C12H15FN2O3/c1-7-5-8(3-4-9(7)13)15(2)12(18)10(14)6-11(16)17/h3-5,10H,6,14H2,1-2H3,(H,16,17)
InChIKeyANZRBNHNSXMCNS-UHFFFAOYSA-N
XLogP0.90
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-N-(4-fluoro-3-methylphenyl)-N-methylbutanamide
CID 115186879
4-(4-fluoro-N,3-dimethylanilino)-3-methylbutanoic acid
CID 115219795
3-amino-4-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]-4-oxobutanoic acid
CID 115181283
3-amino-4-[1,3-benzoxazol-6-yl(methyl)amino]-4-oxobutanoic acid
CID 115181281
2-cyano-N-(4-fluoro-3-methylphenyl)-N,3-dimethylbutanamide
CID 115188553
4-amino-N-(4-fluoro-3-methylphenyl)-N,2,2-trimethylbutanamide
CID 115156948
3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid
CID 116942769
2-[(4-fluoro-3-methylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115165352
2-amino-3-(3-chloro-4-fluoro-N-methylanilino)-3-oxopropanoic acid
CID 115179227
(2S)-2-amino-N-(4-hydroxy-3-methylphenyl)-N-methylpropanamide
CID 91082620
3-amino-4-[N-(carboxymethyl)-4-chloroanilino]-4-oxobutanoic acid
CID 64894572
3-amino-4-(2-methoxy-N,5-dimethylanilino)-4-oxobutanoic acid
CID 115181262

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoic acid (CID 115181260) is 3-amino-4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoic acid is Cc1cc(N(C)C(=O)C(N)CC(=O)O)ccc1F.
What is the InChIKey of 3-amino-4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoic acid?
The InChIKey is ANZRBNHNSXMCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-7-5-8(3-4-9(7)13)15(2)12(18)10(14)6-11(16)17/h3-5,10H,6,14H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoic acid?
3-amino-4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoic acid has a molecular weight of 254.26 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-fluoro-N,3-dimethylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 115181260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).