3-bromo-4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]oxybenzoic acid

C15H20BrNO4 — CID 63052137

IUPAC3-bromo-4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCCC(C)(C)NC(=O)C(C)Oc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H20BrNO4/c1-5-15(3,4)17-13(18)9(2)21-12-7-6-10(14(19)20)8-11(12)16/h6-9H,5H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyZOOZAMBCQMEZIA-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.22
Rot. Bonds6

About 3-bromo-4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]oxybenzoic acid

3-bromo-4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]oxybenzoic acid (PubChem CID 63052137) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is 3-bromo-4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-bromo-4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]oxybenzoic acid
PubChem CID63052137
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name3-bromo-4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCCC(C)(C)NC(=O)C(C)Oc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H20BrNO4/c1-5-15(3,4)17-13(18)9(2)21-12-7-6-10(14(19)20)8-11(12)16/h6-9H,5H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyZOOZAMBCQMEZIA-UHFFFAOYSA-N
XLogP3.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 61317730
2-[2-(1-aminoethyl)-4-bromophenoxy]-N-(2-methylbutan-2-yl)propanamide
CID 62369855
N-(1-amino-2-methylpropan-2-yl)-2-(2-bromo-4-methylphenoxy)propanamide
CID 119522000
N-(1-amino-2-methylpropan-2-yl)-2-(2-bromo-4-fluorophenoxy)propanamide
CID 119522994
2-[2-(hydroxymethyl)-4-methylphenoxy]-N-(2-methylbutan-2-yl)propanamide
CID 63325105
2-[2-(2-bromophenoxy)propanoylamino]-2-methylbutanoic acid
CID 119199829
3-bromo-4-(1-carboxypropoxy)benzoic acid
CID 64662563
2-(2-formyl-4-methylphenoxy)-N-(2-methylbutan-2-yl)propanamide
CID 63325789
3-bromo-4-(1-ethoxypropan-2-yloxy)benzoic acid
CID 103490829
methyl 3-bromo-4-[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate
CID 24652239
2-[4-(aminomethyl)-2-fluorophenoxy]-N-(2-methylbutan-2-yl)propanamide
CID 107665393
3-bromo-4-methoxycarbonyloxybenzoic acid
CID 86026179

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The IUPAC name of 3-bromo-4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]oxybenzoic acid (CID 63052137) is 3-bromo-4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]oxybenzoic acid.
What is the SMILES notation for 3-bromo-4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The canonical SMILES for 3-bromo-4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]oxybenzoic acid is CCC(C)(C)NC(=O)C(C)Oc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The InChIKey is ZOOZAMBCQMEZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-5-15(3,4)17-13(18)9(2)21-12-7-6-10(14(19)20)8-11(12)16/h6-9H,5H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 3-bromo-4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]oxybenzoic acid?
3-bromo-4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]oxybenzoic acid has a molecular weight of 358.23 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]oxybenzoic acid is sourced from PubChem (CID 63052137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).