4-(3,4-dimethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid

C14H19NO5 — CID 103496094

IUPAC4-(3,4-dimethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)C(C)C(C)C(=O)O)cc1OC
InChIInChI=1S/C14H19NO5/c1-8(9(2)14(17)18)13(16)15-10-5-6-11(19-3)12(7-10)20-4/h5-9H,1-4H3,(H,15,16)(H,17,18)
InChIKeyYZZZRRZVUCLHEM-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.00
Rot. Bonds6

About 4-(3,4-dimethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid

4-(3,4-dimethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103496094) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-(3,4-dimethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,4-dimethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103496094
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name4-(3,4-dimethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)C(C)C(C)C(=O)O)cc1OC
InChIInChI=1S/C14H19NO5/c1-8(9(2)14(17)18)13(16)15-10-5-6-11(19-3)12(7-10)20-4/h5-9H,1-4H3,(H,15,16)(H,17,18)
InChIKeyYZZZRRZVUCLHEM-UHFFFAOYSA-N
XLogP2.00
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(3,4-dimethoxyphenyl)-2-methyl-3-phenylpropanamide
CID 119673644
2-bromo-N-(3,4-dimethoxyphenyl)propanamide
CID 25219542
N-(3,4-dimethoxyphenyl)-3-(ethylamino)-2-methylpropanamide
CID 55123166
2-[(3,4-dimethoxyphenyl)carbamoyl-methylamino]propanoic acid
CID 62637175
(2S,3S)-2-amino-N-(3,4-dimethoxyphenyl)-3-methylpentanamide
CID 42313650
2-amino-N-(3,4-dimethoxyphenyl)-2-phenylacetamide
CID 24703599
(2S)-2-(benzhydrylamino)-N-(3,4-dimethoxyphenyl)propanamide
CID 9445871
(3,4-dimethoxyphenyl)urea
CID 21197430
4-(4-fluoro-3-methoxycarbonylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496474
N-(3,4-dimethoxyphenyl)-2-(3,5-dimethylanilino)propanamide
CID 51242692
(2S)-N-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 9274984
(2S)-2-(benzenesulfonamido)-N-(3,4-dimethoxyphenyl)propanamide
CID 51432486

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(3,4-dimethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid (CID 103496094) is 4-(3,4-dimethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,4-dimethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3,4-dimethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid is COc1ccc(NC(=O)C(C)C(C)C(=O)O)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is YZZZRRZVUCLHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-8(9(2)14(17)18)13(16)15-10-5-6-11(19-3)12(7-10)20-4/h5-9H,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 4-(3,4-dimethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid?
4-(3,4-dimethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 281.31 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103496094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).