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

C14H16Br2ClNO5 — CID 170881274

IUPAC3-(3,5-dibromo-4-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cc(Br)c(Cl)c(Br)c1O)C(=O)O
InChIInChI=1S/C14H16Br2ClNO5/c1-14(2,3)23-13(22)18-8(12(20)21)5-6-4-7(15)10(17)9(16)11(6)19/h4,8,19H,5H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyOQIXJZRXJHPCIM-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.09
Rot. Bonds4

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

3-(3,5-dibromo-4-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881274) has the molecular formula C14H16Br2ClNO5 and a molecular weight of 473.55 g/mol. Its IUPAC name is 3-(3,5-dibromo-4-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(3,5-dibromo-4-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170881274
Molecular FormulaC14H16Br2ClNO5
Molecular Weight473.55 g/mol
Exact Mass470.91
IUPAC Name3-(3,5-dibromo-4-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cc(Br)c(Cl)c(Br)c1O)C(=O)O
InChIInChI=1S/C14H16Br2ClNO5/c1-14(2,3)23-13(22)18-8(12(20)21)5-6-4-7(15)10(17)9(16)11(6)19/h4,8,19H,5H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyOQIXJZRXJHPCIM-UHFFFAOYSA-N
XLogP4.09
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880364
3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881315
3-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881306
3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881320
3-(3-chloro-5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881286
(2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 137346732
(2R)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68802948
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trichlorophenyl)propanoic acid
CID 170880720
methyl (2S)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171104078
(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734475
(2S)-3-(5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174227166
3-(2-hydroxy-5-iodo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880950

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromo-4-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(3,5-dibromo-4-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881274) is 3-(3,5-dibromo-4-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(3,5-dibromo-4-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(3,5-dibromo-4-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1cc(Br)c(Cl)c(Br)c1O)C(=O)O.
What is the InChIKey of 3-(3,5-dibromo-4-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is OQIXJZRXJHPCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2ClNO5/c1-14(2,3)23-13(22)18-8(12(20)21)5-6-4-7(15)10(17)9(16)11(6)19/h4,8,19H,5H2,1-3H3,(H,18,22)(H,20,21).
What are the key properties of 3-(3,5-dibromo-4-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(3,5-dibromo-4-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 473.55 g/mol, XLogP of 4.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromo-4-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).