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

C13H15NO6 — CID 117451247

IUPAC2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
SMILESCC(C)(C)OC(=O)Nc1cc(C(=O)C(=O)O)ccc1O
InChIInChI=1S/C13H15NO6/c1-13(2,3)20-12(19)14-8-6-7(4-5-9(8)15)10(16)11(17)18/h4-6,15H,1-3H3,(H,14,19)(H,17,18)
InChIKeyVRXJIWRGKCCAOL-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.01
Rot. Bonds3

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

2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid (PubChem CID 117451247) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
PubChem CID117451247
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
SMILESCC(C)(C)OC(=O)Nc1cc(C(=O)C(=O)O)ccc1O
InChIInChI=1S/C13H15NO6/c1-13(2,3)20-12(19)14-8-6-7(4-5-9(8)15)10(16)11(17)18/h4-6,15H,1-3H3,(H,14,19)(H,17,18)
InChIKeyVRXJIWRGKCCAOL-UHFFFAOYSA-N
XLogP2.01
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117455185
2-[4-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117109057
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
2-[1-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropyl]acetic acid
CID 117492320
tert-butyl N-[5-(1-aminopropan-2-yl)-2-hydroxyphenyl]carbamate
CID 84711662
tert-butyl N-[5-(1-aminocyclopentyl)-2-hydroxyphenyl]carbamate
CID 117472222
tert-butyl N-(4-hydroxy-2,5-dimethylphenyl)carbamate
CID 10609921
2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 10377562
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
tert-butyl N-[2-chloro-5-(methylcarbamoyl)phenyl]carbamate
CID 65142598
tert-butyl N-(2-hydroxy-5-pyrrolidin-3-ylphenyl)carbamate
CID 117446472
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid (CID 117451247) is 2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid is CC(C)(C)OC(=O)Nc1cc(C(=O)C(=O)O)ccc1O.
What is the InChIKey of 2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid?
The InChIKey is VRXJIWRGKCCAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-13(2,3)20-12(19)14-8-6-7(4-5-9(8)15)10(16)11(17)18/h4-6,15H,1-3H3,(H,14,19)(H,17,18).
What are the key properties of 2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid?
2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid has a molecular weight of 281.26 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 117451247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).