2-[4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid

C13H14BrNO5 — CID 117109057

IUPAC2-[4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
SMILESCC(C)(C)OC(=O)Nc1cc(C(=O)C(=O)O)ccc1Br
InChIInChI=1S/C13H14BrNO5/c1-13(2,3)20-12(19)15-9-6-7(4-5-8(9)14)10(16)11(17)18/h4-6H,1-3H3,(H,15,19)(H,17,18)
InChIKeyKJUGGNHCMAMFEG-UHFFFAOYSA-N
MW344.16 g/mol
LogP3.06
Rot. Bonds3

About 2-[4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid

2-[4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid (PubChem CID 117109057) has the molecular formula C13H14BrNO5 and a molecular weight of 344.16 g/mol. Its IUPAC name is 2-[4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
PubChem CID117109057
Molecular FormulaC13H14BrNO5
Molecular Weight344.16 g/mol
Exact Mass343.01
IUPAC Name2-[4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
SMILESCC(C)(C)OC(=O)Nc1cc(C(=O)C(=O)O)ccc1Br
InChIInChI=1S/C13H14BrNO5/c1-13(2,3)20-12(19)15-9-6-7(4-5-8(9)14)10(16)11(17)18/h4-6H,1-3H3,(H,15,19)(H,17,18)
InChIKeyKJUGGNHCMAMFEG-UHFFFAOYSA-N
XLogP3.06
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117451247
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117455185
tert-butyl N-[2-bromo-5-(hydroxymethyl)phenyl]carbamate
CID 117236636
3-bromo-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 130755266
tert-butyl N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 107790395
tert-butyl N-(2-bromo-4-methylsulfanylphenyl)carbamate
CID 167736245
tert-butyl N-(2-bromo-5-piperidin-2-ylphenyl)carbamate
CID 117116356
3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid
CID 107813574
tert-butyl N-[4-bromo-3-(1,2,2-tricyanoethenylamino)phenyl]carbamate
CID 168610066
tert-butyl N-(2-amino-4-bromo-3-fluorophenyl)carbamate
CID 142620655
tert-butyl N-(2-bromo-5-chloro-4-fluorophenyl)carbamate
CID 69110389
3-[(3-amino-2,2-dimethylpropanoyl)amino]-4-bromobenzoic acid
CID 107813469

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid (CID 117109057) is 2-[4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid is CC(C)(C)OC(=O)Nc1cc(C(=O)C(=O)O)ccc1Br.
What is the InChIKey of 2-[4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid?
The InChIKey is KJUGGNHCMAMFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO5/c1-13(2,3)20-12(19)15-9-6-7(4-5-8(9)14)10(16)11(17)18/h4-6H,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-[4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid?
2-[4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid has a molecular weight of 344.16 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 117109057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).