4-(4-bromo-2-ethylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C16H22BrNO3 — CID 81287078

IUPAC4-(4-bromo-2-ethylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCCc1cc(Br)ccc1NC(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C16H22BrNO3/c1-5-11-8-12(17)6-7-13(11)18-14(19)9-16(4,10(2)3)15(20)21/h6-8,10H,5,9H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyYDQVKAVWVFLUBX-UHFFFAOYSA-N
MW356.26 g/mol
LogP4.09
Rot. Bonds6

About 4-(4-bromo-2-ethylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-(4-bromo-2-ethylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 81287078) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 4-(4-bromo-2-ethylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-(4-bromo-2-ethylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID81287078
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name4-(4-bromo-2-ethylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCCc1cc(Br)ccc1NC(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C16H22BrNO3/c1-5-11-8-12(17)6-7-13(11)18-14(19)9-16(4,10(2)3)15(20)21/h6-8,10H,5,9H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyYDQVKAVWVFLUBX-UHFFFAOYSA-N
XLogP4.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-bromo-2-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43397068
N-(4-bromo-2-ethylphenyl)-2-sulfanylacetamide
CID 81289356
2-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104570178
4-(4-bromo-2,5-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 107609224
2-amino-N-(4-bromo-2-ethylphenyl)acetamide;hydrochloride
CID 119291314
5-amino-N-(4-bromo-2-ethylphenyl)-4-methylpentanamide
CID 82687831
4-(2-iodoanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43397082
4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 81371214
N-(4-bromo-2-ethylphenyl)-2-(4-sulfanylphenyl)acetamide
CID 107033074
N-(4-bromo-2-ethylphenyl)-3-(ethylamino)propanamide
CID 81291962
4-(2,5-dichloro-4-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 104725932
4-[(3-carboxy-3,4-dimethylpentanoyl)amino]benzoic acid
CID 60941573

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-ethylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-(4-bromo-2-ethylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 81287078) is 4-(4-bromo-2-ethylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-(4-bromo-2-ethylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-(4-bromo-2-ethylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CCc1cc(Br)ccc1NC(=O)CC(C)(C(=O)O)C(C)C.
What is the InChIKey of 4-(4-bromo-2-ethylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is YDQVKAVWVFLUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-5-11-8-12(17)6-7-13(11)18-14(19)9-16(4,10(2)3)15(20)21/h6-8,10H,5,9H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 4-(4-bromo-2-ethylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-(4-bromo-2-ethylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 356.26 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-ethylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 81287078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).