3-[[2-(2,2-dimethylpropanoylamino)benzoyl]-methylamino]propanoic acid

C16H22N2O4 — CID 119362237

IUPAC3-[[2-(2,2-dimethylpropanoylamino)benzoyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1ccccc1NC(=O)C(C)(C)C
InChIInChI=1S/C16H22N2O4/c1-16(2,3)15(22)17-12-8-6-5-7-11(12)14(21)18(4)10-9-13(19)20/h5-8H,9-10H2,1-4H3,(H,17,22)(H,19,20)
InChIKeyJGHKLYPBFFYJAI-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.22
Rot. Bonds5

About 3-[[2-(2,2-dimethylpropanoylamino)benzoyl]-methylamino]propanoic acid

3-[[2-(2,2-dimethylpropanoylamino)benzoyl]-methylamino]propanoic acid (PubChem CID 119362237) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-[[2-(2,2-dimethylpropanoylamino)benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2,2-dimethylpropanoylamino)benzoyl]-methylamino]propanoic acid
PubChem CID119362237
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name3-[[2-(2,2-dimethylpropanoylamino)benzoyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1ccccc1NC(=O)C(C)(C)C
InChIInChI=1S/C16H22N2O4/c1-16(2,3)15(22)17-12-8-6-5-7-11(12)14(21)18(4)10-9-13(19)20/h5-8H,9-10H2,1-4H3,(H,17,22)(H,19,20)
InChIKeyJGHKLYPBFFYJAI-UHFFFAOYSA-N
XLogP2.22
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]propanoic acid
CID 1494019
N-[2-(hydrazinecarbonyl)phenyl]-2,2-dimethylpropanamide
CID 117063512
N-methyl-2-(methylamino)-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 106916885
methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 546733
2-(ethylamino)-N-methyl-N-(2-phenylethyl)benzamide
CID 63108183
3-[1,3-benzodioxole-4-carbonyl(methyl)amino]propanoic acid
CID 110834806
1-N,2-N-bis(2-hydroxyethyl)-1-N,2-N-dimethylbenzene-1,2-dicarboxamide
CID 54303134
3-[(2,4-dihydroxybenzoyl)-methylamino]propanoic acid
CID 60989735
4-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 43090074
2-(tert-butylamino)-N-ethyl-N-methylbenzamide
CID 18630229
N-benzyl-2-[(4-tert-butylbenzoyl)amino]-N-methylbenzamide
CID 4937393
2-(ethylamino)-N-methyl-N-(3-methylbutyl)benzamide
CID 62177256

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,2-dimethylpropanoylamino)benzoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-(2,2-dimethylpropanoylamino)benzoyl]-methylamino]propanoic acid (CID 119362237) is 3-[[2-(2,2-dimethylpropanoylamino)benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(2,2-dimethylpropanoylamino)benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-(2,2-dimethylpropanoylamino)benzoyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)c1ccccc1NC(=O)C(C)(C)C.
What is the InChIKey of 3-[[2-(2,2-dimethylpropanoylamino)benzoyl]-methylamino]propanoic acid?
The InChIKey is JGHKLYPBFFYJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-16(2,3)15(22)17-12-8-6-5-7-11(12)14(21)18(4)10-9-13(19)20/h5-8H,9-10H2,1-4H3,(H,17,22)(H,19,20).
What are the key properties of 3-[[2-(2,2-dimethylpropanoylamino)benzoyl]-methylamino]propanoic acid?
3-[[2-(2,2-dimethylpropanoylamino)benzoyl]-methylamino]propanoic acid has a molecular weight of 306.36 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,2-dimethylpropanoylamino)benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 119362237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).