3-[N-(2,2-dimethylpropylcarbamoyl)-2-methylanilino]propanoic acid

C16H24N2O3 — CID 61209422

IUPAC3-[N-(2,2-dimethylpropylcarbamoyl)-2-methylanilino]propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)C(=O)NCC(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-12-7-5-6-8-13(12)18(10-9-14(19)20)15(21)17-11-16(2,3)4/h5-8H,9-11H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyONGIOPWIWBUOCO-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.03
Rot. Bonds5

About 3-[N-(2,2-dimethylpropylcarbamoyl)-2-methylanilino]propanoic acid

3-[N-(2,2-dimethylpropylcarbamoyl)-2-methylanilino]propanoic acid (PubChem CID 61209422) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[N-(2,2-dimethylpropylcarbamoyl)-2-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(2,2-dimethylpropylcarbamoyl)-2-methylanilino]propanoic acid
PubChem CID61209422
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[N-(2,2-dimethylpropylcarbamoyl)-2-methylanilino]propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)C(=O)NCC(C)(C)C
InChIInChI=1S/C16H24N2O3/c1-12-7-5-6-8-13(12)18(10-9-14(19)20)15(21)17-11-16(2,3)4/h5-8H,9-11H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyONGIOPWIWBUOCO-UHFFFAOYSA-N
XLogP3.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 116644797
3-[2-methyl-N-(pentan-3-ylcarbamoyl)anilino]propanoic acid
CID 61188137
3-[N-(1-methoxypropan-2-ylcarbamoyl)-2-methylanilino]propanoic acid
CID 61183120
3-(N-(2-tert-butylsulfanylacetyl)-2-methylanilino)propanoic acid
CID 60831636
3-(N-[2-(ethylamino)-2-methylpropanoyl]-2-methylanilino)propanoic acid
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3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid
CID 28764123
3-(2-methyl-N-(4-methylthiophene-3-carbonyl)anilino)propanoic acid
CID 79814984
3-[N-(3-methoxypropanoyl)-2-methylanilino]propanoic acid
CID 62590215
3-[2-methyl-N-[2-(methylamino)propanoyl]anilino]propanoic acid
CID 55096511
3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid
CID 79023548
3-(N-heptanoyl-2-methylanilino)propanoic acid
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3-[N-(cyclobutanecarbonyl)-2-methylanilino]propanoic acid
CID 60831633

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2,2-dimethylpropylcarbamoyl)-2-methylanilino]propanoic acid?
The IUPAC name of 3-[N-(2,2-dimethylpropylcarbamoyl)-2-methylanilino]propanoic acid (CID 61209422) is 3-[N-(2,2-dimethylpropylcarbamoyl)-2-methylanilino]propanoic acid.
What is the SMILES notation for 3-[N-(2,2-dimethylpropylcarbamoyl)-2-methylanilino]propanoic acid?
The canonical SMILES for 3-[N-(2,2-dimethylpropylcarbamoyl)-2-methylanilino]propanoic acid is Cc1ccccc1N(CCC(=O)O)C(=O)NCC(C)(C)C.
What is the InChIKey of 3-[N-(2,2-dimethylpropylcarbamoyl)-2-methylanilino]propanoic acid?
The InChIKey is ONGIOPWIWBUOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12-7-5-6-8-13(12)18(10-9-14(19)20)15(21)17-11-16(2,3)4/h5-8H,9-11H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 3-[N-(2,2-dimethylpropylcarbamoyl)-2-methylanilino]propanoic acid?
3-[N-(2,2-dimethylpropylcarbamoyl)-2-methylanilino]propanoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2,2-dimethylpropylcarbamoyl)-2-methylanilino]propanoic acid is sourced from PubChem (CID 61209422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).