3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid

C16H23NO3 — CID 28764123

IUPAC3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid
SMILESCCC(CC)C(=O)N(CCC(=O)O)c1ccccc1C
InChIInChI=1S/C16H23NO3/c1-4-13(5-2)16(20)17(11-10-15(18)19)14-9-7-6-8-12(14)3/h6-9,13H,4-5,10-11H2,1-3H3,(H,18,19)
InChIKeyHXWQJJGJGZQBHZ-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.24
Rot. Bonds7

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

3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid (PubChem CID 28764123) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid
PubChem CID28764123
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid
SMILESCCC(CC)C(=O)N(CCC(=O)O)c1ccccc1C
InChIInChI=1S/C16H23NO3/c1-4-13(5-2)16(20)17(11-10-15(18)19)14-9-7-6-8-12(14)3/h6-9,13H,4-5,10-11H2,1-3H3,(H,18,19)
InChIKeyHXWQJJGJGZQBHZ-UHFFFAOYSA-N
XLogP3.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid
CID 79023548
3-[2-methyl-N-[2-(methylamino)propanoyl]anilino]propanoic acid
CID 55096511
3-[2-methyl-N-(pentan-3-ylcarbamoyl)anilino]propanoic acid
CID 61188137
3-(N-(2,4-diamino-4-oxobutanoyl)-2-methylanilino)propanoic acid
CID 61162424
3-(N-(4-amino-2-methylbutanoyl)-2-methylanilino)propanoic acid
CID 80543975
3-(N-[1-hydroxypropan-2-yl(methyl)carbamoyl]-2-methylanilino)propanoic acid
CID 104553144
3-(2-methyl-N-pentan-3-ylanilino)propanoic acid
CID 65059233
3-(N-heptanoyl-2-methylanilino)propanoic acid
CID 60832644
3-(N-[2-(ethylamino)-2-methylpropanoyl]-2-methylanilino)propanoic acid
CID 62834411
3-[[2-(N-ethyl-2-methylanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60987713
3-[N-(3-methoxypropanoyl)-2-methylanilino]propanoic acid
CID 62590215
3-[N-(2,2-dimethylpropylcarbamoyl)-2-methylanilino]propanoic acid
CID 61209422

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid?
The IUPAC name of 3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid (CID 28764123) is 3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid.
What is the SMILES notation for 3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid?
The canonical SMILES for 3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid is CCC(CC)C(=O)N(CCC(=O)O)c1ccccc1C.
What is the InChIKey of 3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid?
The InChIKey is HXWQJJGJGZQBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-13(5-2)16(20)17(11-10-15(18)19)14-9-7-6-8-12(14)3/h6-9,13H,4-5,10-11H2,1-3H3,(H,18,19).
What are the key properties of 3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid?
3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid is sourced from PubChem (CID 28764123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).