4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid

C13H15NO5 — CID 54867962

IUPAC4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid
SMILESCOC(=O)c1cc(C)ccc1NC(=O)CCC(=O)O
InChIInChI=1S/C13H15NO5/c1-8-3-4-10(9(7-8)13(18)19-2)14-11(15)5-6-12(16)17/h3-4,7H,5-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyJKFQPTFJXXVSNW-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.58
Rot. Bonds5

About 4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid

4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid (PubChem CID 54867962) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid
PubChem CID54867962
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid
SMILESCOC(=O)c1cc(C)ccc1NC(=O)CCC(=O)O
InChIInChI=1S/C13H15NO5/c1-8-3-4-10(9(7-8)13(18)19-2)14-11(15)5-6-12(16)17/h3-4,7H,5-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyJKFQPTFJXXVSNW-UHFFFAOYSA-N
XLogP1.58
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid
CID 60942037
4-(2-fluoro-4-methylanilino)-4-oxobutanoic acid
CID 43396222
methyl 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-methylbenzoate
CID 43623766
methyl 5-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60842005
methyl 2-[[2-(tert-butylamino)acetyl]amino]-5-methylbenzoate
CID 78929389
methyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-methylbenzoate
CID 60847664
methyl 2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-5-methylbenzoate
CID 43623717
4-(2-fluoro-5-methylanilino)-4-oxobutanoic acid
CID 6470807
methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]-5-methylbenzoate
CID 63564039
methyl 5-methyl-2-(prop-2-enoylamino)benzoate
CID 43623759
methyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate
CID 54991021
methyl 2-(2-fluoroprop-2-enoylamino)-5-methylbenzoate
CID 167908353

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid (CID 54867962) is 4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid is COC(=O)c1cc(C)ccc1NC(=O)CCC(=O)O.
What is the InChIKey of 4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid?
The InChIKey is JKFQPTFJXXVSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-8-3-4-10(9(7-8)13(18)19-2)14-11(15)5-6-12(16)17/h3-4,7H,5-6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid?
4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid has a molecular weight of 265.26 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 54867962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).