3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid

C16H24N2O3 — CID 60834098

IUPAC3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
SMILESCc1ccc(C)c(NC(=O)CN(CCC(=O)O)C(C)C)c1
InChIInChI=1S/C16H24N2O3/c1-11(2)18(8-7-16(20)21)10-15(19)17-14-9-12(3)5-6-13(14)4/h5-6,9,11H,7-8,10H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyZMHJSUUUGBYDSX-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.43
Rot. Bonds7

About 3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid

3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid (PubChem CID 60834098) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
PubChem CID60834098
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
SMILESCc1ccc(C)c(NC(=O)CN(CCC(=O)O)C(C)C)c1
InChIInChI=1S/C16H24N2O3/c1-11(2)18(8-7-16(20)21)10-15(19)17-14-9-12(3)5-6-13(14)4/h5-6,9,11H,7-8,10H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyZMHJSUUUGBYDSX-UHFFFAOYSA-N
XLogP2.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60835213
3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840518
3-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840513
3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]propanoic acid
CID 82326666
3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-propylamino]propanoic acid
CID 82326667
2-[carboxymethyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]acetic acid
CID 12552996
3-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60835214
4-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
CID 60834743
2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838636
5-(2,5-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62965721
3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid
CID 61200119
3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60834103

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid (CID 60834098) is 3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid is Cc1ccc(C)c(NC(=O)CN(CCC(=O)O)C(C)C)c1.
What is the InChIKey of 3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
The InChIKey is ZMHJSUUUGBYDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(2)18(8-7-16(20)21)10-15(19)17-14-9-12(3)5-6-13(14)4/h5-6,9,11H,7-8,10H2,1-4H3,(H,17,19)(H,20,21).
What are the key properties of 3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60834098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).