4-(3-hydroxy-4-methylanilino)-2,2-dimethyl-4-oxobutanoic acid

C13H17NO4 — CID 107699577

IUPAC4-(3-hydroxy-4-methylanilino)-2,2-dimethyl-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)CC(C)(C)C(=O)O)cc1O
InChIInChI=1S/C13H17NO4/c1-8-4-5-9(6-10(8)15)14-11(16)7-13(2,3)12(17)18/h4-6,15H,7H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyJMPZBIWVWZDIHP-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.14
Rot. Bonds4

About 4-(3-hydroxy-4-methylanilino)-2,2-dimethyl-4-oxobutanoic acid

4-(3-hydroxy-4-methylanilino)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 107699577) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-(3-hydroxy-4-methylanilino)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-hydroxy-4-methylanilino)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID107699577
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-(3-hydroxy-4-methylanilino)-2,2-dimethyl-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)CC(C)(C)C(=O)O)cc1O
InChIInChI=1S/C13H17NO4/c1-8-4-5-9(6-10(8)15)14-11(16)7-13(2,3)12(17)18/h4-6,15H,7H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyJMPZBIWVWZDIHP-UHFFFAOYSA-N
XLogP2.14
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(tert-butylamino)-N-(3-hydroxy-4-methylphenyl)acetamide
CID 103828117
3-amino-N-(3-hydroxy-4-methylphenyl)-2,2-dimethylpropanamide
CID 107701407
3-chloro-N-(3-hydroxy-4-methylphenyl)propanamide
CID 107701176
N-(3-hydroxy-4-methylphenyl)-2-(2-hydroxyphenyl)acetamide
CID 80740885
N-(3-hydroxy-4-methylphenyl)-2-(4-hydroxyphenyl)acetamide
CID 64794194
2-(2,5-dimethylphenyl)-N-(3-hydroxy-4-methylphenyl)acetamide
CID 64793457
N-(3-hydroxy-4-methylphenyl)-2-phenoxyacetamide
CID 837184
2,2-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 65302361
4-[4-[2-(dimethylamino)-2-oxoethyl]anilino]-2,2-dimethyl-4-oxobutanoic acid
CID 119133632
4-[3-chloro-4-(2-methoxyethoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid
CID 119133689
(3S)-N-(3,4-dimethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 9070227
3,3,3-trifluoro-N-(4-methyl-3-sulfamoylphenyl)propanamide
CID 47155694

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-4-methylanilino)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(3-hydroxy-4-methylanilino)-2,2-dimethyl-4-oxobutanoic acid (CID 107699577) is 4-(3-hydroxy-4-methylanilino)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-hydroxy-4-methylanilino)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3-hydroxy-4-methylanilino)-2,2-dimethyl-4-oxobutanoic acid is Cc1ccc(NC(=O)CC(C)(C)C(=O)O)cc1O.
What is the InChIKey of 4-(3-hydroxy-4-methylanilino)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is JMPZBIWVWZDIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-4-5-9(6-10(8)15)14-11(16)7-13(2,3)12(17)18/h4-6,15H,7H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 4-(3-hydroxy-4-methylanilino)-2,2-dimethyl-4-oxobutanoic acid?
4-(3-hydroxy-4-methylanilino)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-4-methylanilino)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 107699577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).