4-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]ethyl]benzoic acid

C17H24N2O4 — CID 75415241

IUPAC4-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]ethyl]benzoic acid
SMILESCC(C)(C)C(=O)NCCC(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H24N2O4/c1-17(2,3)16(23)19-11-9-14(20)18-10-8-12-4-6-13(7-5-12)15(21)22/h4-7H,8-11H2,1-3H3,(H,18,20)(H,19,23)(H,21,22)
InChIKeyLEIXLMSZAKFQSO-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.60
Rot. Bonds7

About 4-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]ethyl]benzoic acid

4-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]ethyl]benzoic acid (PubChem CID 75415241) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]ethyl]benzoic acid
PubChem CID75415241
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name4-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]ethyl]benzoic acid
SMILESCC(C)(C)C(=O)NCCC(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H24N2O4/c1-17(2,3)16(23)19-11-9-14(20)18-10-8-12-4-6-13(7-5-12)15(21)22/h4-7H,8-11H2,1-3H3,(H,18,20)(H,19,23)(H,21,22)
InChIKeyLEIXLMSZAKFQSO-UHFFFAOYSA-N
XLogP1.60
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
4-[2-[[2-(tert-butylamino)acetyl]amino]ethyl]benzoic acid
CID 79256871
4-[2-[(3-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
CID 64677982
4-[2-(3-cyclobutylpropanoylamino)ethyl]benzoic acid
CID 120512953
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-2,2-dimethylpropanamide
CID 108542872
N-[2-(4-bromophenyl)ethyl]-2,2-dimethylpropanamide
CID 4271588
N-[2-(4-aminophenyl)ethyl]-2,2-dimethylpropanamide;hydrochloride
CID 119549524
4-[2-(4-propan-2-yloxybutanoylamino)ethyl]benzoic acid
CID 120684378
4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid
CID 119168685
4-[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]ethyl]benzoic acid
CID 119168896
4-[3-(ethylamino)-3-oxopropyl]benzoic acid
CID 83796764
4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]benzoic acid
CID 45347528

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]ethyl]benzoic acid (CID 75415241) is 4-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]ethyl]benzoic acid is CC(C)(C)C(=O)NCCC(=O)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]ethyl]benzoic acid?
The InChIKey is LEIXLMSZAKFQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-17(2,3)16(23)19-11-9-14(20)18-10-8-12-4-6-13(7-5-12)15(21)22/h4-7H,8-11H2,1-3H3,(H,18,20)(H,19,23)(H,21,22).
What are the key properties of 4-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]ethyl]benzoic acid?
4-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]ethyl]benzoic acid has a molecular weight of 320.39 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]ethyl]benzoic acid is sourced from PubChem (CID 75415241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).