3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H17Br2NO5 — CID 170881315

IUPAC3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cc(Br)c(Br)cc1O)C(=O)O
InChIInChI=1S/C14H17Br2NO5/c1-14(2,3)22-13(21)17-10(12(19)20)5-7-4-8(15)9(16)6-11(7)18/h4,6,10,18H,5H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyFHQYBCBOHNEPOA-UHFFFAOYSA-N
MW439.10 g/mol
LogP3.44
Rot. Bonds4

About 3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881315) has the molecular formula C14H17Br2NO5 and a molecular weight of 439.10 g/mol. Its IUPAC name is 3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170881315
Molecular FormulaC14H17Br2NO5
Molecular Weight439.10 g/mol
Exact Mass436.95
IUPAC Name3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cc(Br)c(Br)cc1O)C(=O)O
InChIInChI=1S/C14H17Br2NO5/c1-14(2,3)22-13(21)17-10(12(19)20)5-7-4-8(15)9(16)6-11(7)18/h4,6,10,18H,5H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyFHQYBCBOHNEPOA-UHFFFAOYSA-N
XLogP3.44
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.10
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881315) is 3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1cc(Br)c(Br)cc1O)C(=O)O.
What is the InChIKey of 3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is FHQYBCBOHNEPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO5/c1-14(2,3)22-13(21)17-10(12(19)20)5-7-4-8(15)9(16)6-11(7)18/h4,6,10,18H,5H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 439.10 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).