4-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid

C16H24N2O3 — CID 60834743

IUPAC4-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
SMILESCc1ccc(NC(=O)CN(CCCC(=O)O)C(C)C)cc1
InChIInChI=1S/C16H24N2O3/c1-12(2)18(10-4-5-16(20)21)11-15(19)17-14-8-6-13(3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyFORQLOSJFGMRTM-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.51
Rot. Bonds8

About 4-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid

4-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid (PubChem CID 60834743) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
PubChem CID60834743
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
SMILESCc1ccc(NC(=O)CN(CCCC(=O)O)C(C)C)cc1
InChIInChI=1S/C16H24N2O3/c1-12(2)18(10-4-5-16(20)21)11-15(19)17-14-8-6-13(3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyFORQLOSJFGMRTM-UHFFFAOYSA-N
XLogP2.51
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840513
3-[[2-(4-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60838316
3-[[2-(4-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840352
4-[[2-(2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
CID 60834112
3-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60835214
3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60834098
2-[2-hydroxyethyl(propan-2-yl)amino]-N-phenylacetamide
CID 60696762
4-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]butanoic acid
CID 60833789
2-[2-acetamidoethyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 122120620
4-[(4-methylbenzoyl)-propan-2-ylamino]butanoic acid
CID 54926186
N-(3-fluoro-4-methylphenyl)-2-[3-hydroxypropyl(propan-2-yl)amino]acetamide
CID 62021403
2-[3-hydroxybutyl(methyl)amino]-N-(4-methylphenyl)acetamide
CID 111496814

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid (CID 60834743) is 4-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid is Cc1ccc(NC(=O)CN(CCCC(=O)O)C(C)C)cc1.
What is the InChIKey of 4-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid?
The InChIKey is FORQLOSJFGMRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12(2)18(10-4-5-16(20)21)11-15(19)17-14-8-6-13(3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 4-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid?
4-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60834743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).