4-(2-tert-butylanilino)-2,3-dimethyl-4-oxobutanoic acid

C16H23NO3 — CID 103496989

IUPAC4-(2-tert-butylanilino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)Nc1ccccc1C(C)(C)C
InChIInChI=1S/C16H23NO3/c1-10(11(2)15(19)20)14(18)17-13-9-7-6-8-12(13)16(3,4)5/h6-11H,1-5H3,(H,17,18)(H,19,20)
InChIKeyRUUHKYLWPJZHGI-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.28
Rot. Bonds4

About 4-(2-tert-butylanilino)-2,3-dimethyl-4-oxobutanoic acid

4-(2-tert-butylanilino)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103496989) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-(2-tert-butylanilino)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-tert-butylanilino)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103496989
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-(2-tert-butylanilino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)Nc1ccccc1C(C)(C)C
InChIInChI=1S/C16H23NO3/c1-10(11(2)15(19)20)14(18)17-13-9-7-6-8-12(13)16(3,4)5/h6-11H,1-5H3,(H,17,18)(H,19,20)
InChIKeyRUUHKYLWPJZHGI-UHFFFAOYSA-N
XLogP3.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dimethyl-4-oxo-4-(2-propan-2-ylanilino)butanoic acid
CID 103496084
2-amino-N-(2-tert-butylphenyl)-3-methylbutanamide
CID 43702617
2,3-dimethyl-4-(2-methylanilino)-4-oxobutanoic acid;methane
CID 158872294
2-amino-N-(2-tert-butylphenyl)-2-phenylacetamide
CID 43702622
3-(2-tert-butylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821778
4-[2-(dimethylamino)anilino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497232
N-(2-tert-butylphenyl)-2,3-dichloropropanamide
CID 67892267
2-bromo-N-(2-tert-butylphenyl)butanamide
CID 62855574
2,3-dimethyl-4-oxo-4-(2-propylanilino)butanoic acid
CID 103497022
(2S)-2-amino-N-(2-tert-butylphenyl)-4-methylpentanamide;hydrochloride
CID 119399943
1-(2-tert-butylphenyl)-3-(3-methylbutyl)urea
CID 47195294
4-[2-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496077

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylanilino)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(2-tert-butylanilino)-2,3-dimethyl-4-oxobutanoic acid (CID 103496989) is 4-(2-tert-butylanilino)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-tert-butylanilino)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(2-tert-butylanilino)-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)Nc1ccccc1C(C)(C)C.
What is the InChIKey of 4-(2-tert-butylanilino)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is RUUHKYLWPJZHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10(11(2)15(19)20)14(18)17-13-9-7-6-8-12(13)16(3,4)5/h6-11H,1-5H3,(H,17,18)(H,19,20).
What are the key properties of 4-(2-tert-butylanilino)-2,3-dimethyl-4-oxobutanoic acid?
4-(2-tert-butylanilino)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butylanilino)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103496989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).