2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid

C15H21BrN2O3 — CID 79812941

IUPAC2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NCC(=O)Nc1ccc(Br)c(C)c1)C(=O)O
InChIInChI=1S/C15H21BrN2O3/c1-4-15(5-2,14(20)21)17-9-13(19)18-11-6-7-12(16)10(3)8-11/h6-8,17H,4-5,9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeySOTSZEFFFPMVHG-UHFFFAOYSA-N
MW357.25 g/mol
LogP2.93
Rot. Bonds7

About 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid

2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid (PubChem CID 79812941) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid
PubChem CID79812941
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NCC(=O)Nc1ccc(Br)c(C)c1)C(=O)O
InChIInChI=1S/C15H21BrN2O3/c1-4-15(5-2,14(20)21)17-9-13(19)18-11-6-7-12(16)10(3)8-11/h6-8,17H,4-5,9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeySOTSZEFFFPMVHG-UHFFFAOYSA-N
XLogP2.93
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-[[2-(3-iodoanilino)-2-oxoethyl]amino]butanoic acid
CID 79803778
3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 43466628
N-(4-bromo-3-methylphenyl)-2-(3,4-dimethylanilino)acetamide
CID 109007435
N-(4-bromo-3-methylphenyl)-2-(pentylamino)acetamide
CID 109005999
(2S)-2-amino-3-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106443492
N-(4-bromo-3-methylphenyl)-3-(ethylamino)butanamide
CID 62838768
2-(4-acetylanilino)-N-(4-bromo-3-methylphenyl)acetamide
CID 9079994
4-amino-N-(4-bromo-3-methylphenyl)butanamide
CID 22692281
4-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]benzamide
CID 55362429
2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008549
3-(4-bromo-3-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643683
N-(4-bromo-3-methylphenyl)-2-(4-fluorophenyl)acetamide
CID 4798945

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid?
The IUPAC name of 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid (CID 79812941) is 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid is CCC(CC)(NCC(=O)Nc1ccc(Br)c(C)c1)C(=O)O.
What is the InChIKey of 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid?
The InChIKey is SOTSZEFFFPMVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-4-15(5-2,14(20)21)17-9-13(19)18-11-6-7-12(16)10(3)8-11/h6-8,17H,4-5,9H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid?
2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid has a molecular weight of 357.25 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid is sourced from PubChem (CID 79812941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).