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

C14H18BrNO4 — CID 79807070

IUPAC2-[(3-bromo-4-methoxybenzoyl)amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)c1ccc(OC)c(Br)c1)C(=O)O
InChIInChI=1S/C14H18BrNO4/c1-4-14(5-2,13(18)19)16-12(17)9-6-7-11(20-3)10(15)8-9/h6-8H,4-5H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyQJIAUMDBRBCIFL-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.83
Rot. Bonds6

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

2-[(3-bromo-4-methoxybenzoyl)amino]-2-ethylbutanoic acid (PubChem CID 79807070) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxybenzoyl)amino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxybenzoyl)amino]-2-ethylbutanoic acid
PubChem CID79807070
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name2-[(3-bromo-4-methoxybenzoyl)amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)c1ccc(OC)c(Br)c1)C(=O)O
InChIInChI=1S/C14H18BrNO4/c1-4-14(5-2,13(18)19)16-12(17)9-6-7-11(20-3)10(15)8-9/h6-8H,4-5H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyQJIAUMDBRBCIFL-UHFFFAOYSA-N
XLogP2.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-3-bromo-4-methoxybenzamide;hydrochloride
CID 119571870
3-bromo-N-ethyl-4-methoxybenzamide
CID 51200283
3-bromo-N-(1-chloro-2-methylpropan-2-yl)-4-methoxybenzamide
CID 114295158
3-bromo-N-[2-[(3-bromo-4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 5120217
2-ethyl-2-[(2-methoxy-5-methylbenzoyl)amino]butanoic acid
CID 79806703
3-bromo-4-methoxy-N'-methylbenzohydrazide
CID 116846856
3-bromo-4-methoxy-N-(2-methoxyethoxy)benzamide
CID 79672966
3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide
CID 4947770
3-bromo-4-methoxy-N-pentylbenzamide
CID 60660286
2-[(2,4-dimethoxybenzoyl)amino]-2-ethylbutanoic acid
CID 79814147
3-bromo-N-(3,3-dimethyl-2-oxobutyl)-4-methoxybenzamide
CID 64991980
3-bromo-N-(2-bromo-2-phenylethyl)-4-methoxybenzamide
CID 114308336

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxybenzoyl)amino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(3-bromo-4-methoxybenzoyl)amino]-2-ethylbutanoic acid (CID 79807070) is 2-[(3-bromo-4-methoxybenzoyl)amino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(3-bromo-4-methoxybenzoyl)amino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(3-bromo-4-methoxybenzoyl)amino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)c1ccc(OC)c(Br)c1)C(=O)O.
What is the InChIKey of 2-[(3-bromo-4-methoxybenzoyl)amino]-2-ethylbutanoic acid?
The InChIKey is QJIAUMDBRBCIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-4-14(5-2,13(18)19)16-12(17)9-6-7-11(20-3)10(15)8-9/h6-8H,4-5H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(3-bromo-4-methoxybenzoyl)amino]-2-ethylbutanoic acid?
2-[(3-bromo-4-methoxybenzoyl)amino]-2-ethylbutanoic acid has a molecular weight of 344.21 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxybenzoyl)amino]-2-ethylbutanoic acid is sourced from PubChem (CID 79807070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).