3-(4-acetamidoanilino)-2,2-dimethylpropanoic acid

C13H18N2O3 — CID 79629806

IUPAC3-(4-acetamidoanilino)-2,2-dimethylpropanoic acid
SMILESCC(=O)Nc1ccc(NCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-9(16)15-11-6-4-10(5-7-11)14-8-13(2,3)12(17)18/h4-7,14H,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyWTWTXLOGKJHFGR-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.17
Rot. Bonds5

About 3-(4-acetamidoanilino)-2,2-dimethylpropanoic acid

3-(4-acetamidoanilino)-2,2-dimethylpropanoic acid (PubChem CID 79629806) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-(4-acetamidoanilino)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-acetamidoanilino)-2,2-dimethylpropanoic acid
PubChem CID79629806
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-(4-acetamidoanilino)-2,2-dimethylpropanoic acid
SMILESCC(=O)Nc1ccc(NCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-9(16)15-11-6-4-10(5-7-11)14-8-13(2,3)12(17)18/h4-7,14H,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyWTWTXLOGKJHFGR-UHFFFAOYSA-N
XLogP2.17
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-anilino-2,2-dimethylpropanoic acid
CID 13028386
4-(4-acetamidophenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298256
N-[4-[(2-hydroxy-2-phenylpropyl)amino]phenyl]acetamide
CID 62373656
4-[(4-acetamidophenyl)methylamino]benzoic acid
CID 43139218
3-[(3-acetamidobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81367751
3-[(4-acetamidobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66174171
N-[4-(2,2-dimethylpropyl)phenyl]acetamide
CID 825793
4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid
CID 106277914
2-(4-acetamidoanilino)-N-tert-butylacetamide
CID 28567256
3-(4-acetamidoanilino)-3-oxopropanoic acid
CID 55049633
3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid
CID 79624755
N-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]phenyl]acetamide
CID 115592184

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamidoanilino)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-acetamidoanilino)-2,2-dimethylpropanoic acid (CID 79629806) is 3-(4-acetamidoanilino)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-acetamidoanilino)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-acetamidoanilino)-2,2-dimethylpropanoic acid is CC(=O)Nc1ccc(NCC(C)(C)C(=O)O)cc1.
What is the InChIKey of 3-(4-acetamidoanilino)-2,2-dimethylpropanoic acid?
The InChIKey is WTWTXLOGKJHFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(16)15-11-6-4-10(5-7-11)14-8-13(2,3)12(17)18/h4-7,14H,8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-(4-acetamidoanilino)-2,2-dimethylpropanoic acid?
3-(4-acetamidoanilino)-2,2-dimethylpropanoic acid has a molecular weight of 250.30 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamidoanilino)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79629806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).