2,2-dimethyl-3-oxo-3-(N,2,4,6-tetramethylanilino)propanoic acid

C15H21NO3 — CID 115163983

IUPAC2,2-dimethyl-3-oxo-3-(N,2,4,6-tetramethylanilino)propanoic acid
SMILESCc1cc(C)c(N(C)C(=O)C(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C15H21NO3/c1-9-7-10(2)12(11(3)8-9)16(6)13(17)15(4,5)14(18)19/h7-8H,1-6H3,(H,18,19)
InChIKeyWXROCUFOYIKRKT-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.69
Rot. Bonds3

About 2,2-dimethyl-3-oxo-3-(N,2,4,6-tetramethylanilino)propanoic acid

2,2-dimethyl-3-oxo-3-(N,2,4,6-tetramethylanilino)propanoic acid (PubChem CID 115163983) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-3-(N,2,4,6-tetramethylanilino)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-3-(N,2,4,6-tetramethylanilino)propanoic acid
PubChem CID115163983
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2,2-dimethyl-3-oxo-3-(N,2,4,6-tetramethylanilino)propanoic acid
SMILESCc1cc(C)c(N(C)C(=O)C(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C15H21NO3/c1-9-7-10(2)12(11(3)8-9)16(6)13(17)15(4,5)14(18)19/h7-8H,1-6H3,(H,18,19)
InChIKeyWXROCUFOYIKRKT-UHFFFAOYSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4-tert-butyl-2,6-dimethylphenyl)-methylcarbamic acid
CID 115170748
3-(N,2-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821859
1,3-dimethyl-1,3-bis(2,4,6-trimethylphenyl)guanidine
CID 177044470
(2-methoxy-4,6-dimethylphenyl)-methylcarbamic acid
CID 115170774
2-chloro-N-methyl-N-(2,4,6-trimethylphenyl)acetamide
CID 82080926
3-(2-bromo-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 115164003
N-methyl-4-oxo-N-(2,4,6-trimethylphenyl)pentanamide
CID 115176780
N,2-dimethyl-2-(2,4,6-trimethylphenyl)propanehydrazide
CID 116845906
3-(3-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821580
2,2-dimethyl-3-[methyl-[(2,4,6-trimethylphenyl)methyl]amino]propanoic acid
CID 115136607
2-methyl-2-(2,4,6-trimethylphenyl)sulfanylpropanoic acid
CID 82292262
3-amino-N-(3,5-dimethylphenyl)-3-hydroxyimino-N,2,2-trimethylpropanamide
CID 76932108

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-3-(N,2,4,6-tetramethylanilino)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-oxo-3-(N,2,4,6-tetramethylanilino)propanoic acid (CID 115163983) is 2,2-dimethyl-3-oxo-3-(N,2,4,6-tetramethylanilino)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-oxo-3-(N,2,4,6-tetramethylanilino)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-oxo-3-(N,2,4,6-tetramethylanilino)propanoic acid is Cc1cc(C)c(N(C)C(=O)C(C)(C)C(=O)O)c(C)c1.
What is the InChIKey of 2,2-dimethyl-3-oxo-3-(N,2,4,6-tetramethylanilino)propanoic acid?
The InChIKey is WXROCUFOYIKRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-9-7-10(2)12(11(3)8-9)16(6)13(17)15(4,5)14(18)19/h7-8H,1-6H3,(H,18,19).
What are the key properties of 2,2-dimethyl-3-oxo-3-(N,2,4,6-tetramethylanilino)propanoic acid?
2,2-dimethyl-3-oxo-3-(N,2,4,6-tetramethylanilino)propanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-3-(N,2,4,6-tetramethylanilino)propanoic acid is sourced from PubChem (CID 115163983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).