4-amino-2-(N-methylanilino)-4-oxobutanoic acid

C11H14N2O3 — CID 175035454

IUPAC4-amino-2-(N-methylanilino)-4-oxobutanoic acid
SMILESCN(c1ccccc1)C(CC(N)=O)C(=O)O
InChIInChI=1S/C11H14N2O3/c1-13(8-5-3-2-4-6-8)9(11(15)16)7-10(12)14/h2-6,9H,7H2,1H3,(H2,12,14)(H,15,16)
InChIKeyFSZLRQRPOLPXDV-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.45
Rot. Bonds5

About 4-amino-2-(N-methylanilino)-4-oxobutanoic acid

4-amino-2-(N-methylanilino)-4-oxobutanoic acid (PubChem CID 175035454) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-amino-2-(N-methylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-(N-methylanilino)-4-oxobutanoic acid
PubChem CID175035454
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name4-amino-2-(N-methylanilino)-4-oxobutanoic acid
SMILESCN(c1ccccc1)C(CC(N)=O)C(=O)O
InChIInChI=1S/C11H14N2O3/c1-13(8-5-3-2-4-6-8)9(11(15)16)7-10(12)14/h2-6,9H,7H2,1H3,(H2,12,14)(H,15,16)
InChIKeyFSZLRQRPOLPXDV-UHFFFAOYSA-N
XLogP0.45
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

11-hydroxy-2-(N-methylanilino)undecanoic acid
CID 166002008
(2S)-4-amino-2-[carboxy(methyl)amino]-4-oxobutanoic acid
CID 175100388
3-(N-methylanilino)butanoic acid
CID 72755664
2-(N-methyl-4-propylanilino)butanedioic acid
CID 115144318
2-(3-methoxy-N-methylanilino)butanedioic acid
CID 115144348
4-(N-methylanilino)pentan-2-one
CID 64697699
(2S)-2-(N-acetylanilino)-5-amino-5-oxopentanoic acid
CID 25232805
(2S)-4-amino-2-[benzyl(methyl)amino]-4-oxobutanoic acid;dimethyl benzene-1,2-dicarboxylate
CID 160597698
2-(2-bromo-N-methylanilino)butanedioic acid
CID 115144355
(2S)-2-[acetyl(indol-1-yl)amino]-4-amino-4-oxobutanoic acid
CID 69384927
(2S)-4-amino-2-[[[(1S)-1-carboxy-2-phenylethyl]amino]-(3,3-dimethylbutyl)amino]-4-oxobutanoic acid
CID 174895613
4-amino-2-(dichloroamino)-4-oxobutanoic acid
CID 87518642

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(N-methylanilino)-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-(N-methylanilino)-4-oxobutanoic acid (CID 175035454) is 4-amino-2-(N-methylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-(N-methylanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-(N-methylanilino)-4-oxobutanoic acid is CN(c1ccccc1)C(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-(N-methylanilino)-4-oxobutanoic acid?
The InChIKey is FSZLRQRPOLPXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-13(8-5-3-2-4-6-8)9(11(15)16)7-10(12)14/h2-6,9H,7H2,1H3,(H2,12,14)(H,15,16).
What are the key properties of 4-amino-2-(N-methylanilino)-4-oxobutanoic acid?
4-amino-2-(N-methylanilino)-4-oxobutanoic acid has a molecular weight of 222.24 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(N-methylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 175035454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).