methyl 3-(2-bromo-4,5-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H20BrNO6 — CID 123373152

IUPACmethyl 3-(2-bromo-4,5-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1cc(O)c(O)cc1Br)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20BrNO6/c1-15(2,3)23-14(21)17-10(13(20)22-4)5-8-6-11(18)12(19)7-9(8)16/h6-7,10,18-19H,5H2,1-4H3,(H,17,21)
InChIKeyUBYFOZVBMYTEHM-UHFFFAOYSA-N
MW390.23 g/mol
LogP2.47
Rot. Bonds4

About methyl 3-(2-bromo-4,5-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-(2-bromo-4,5-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 123373152) has the molecular formula C15H20BrNO6 and a molecular weight of 390.23 g/mol. Its IUPAC name is methyl 3-(2-bromo-4,5-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-bromo-4,5-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID123373152
Molecular FormulaC15H20BrNO6
Molecular Weight390.23 g/mol
Exact Mass389.05
IUPAC Namemethyl 3-(2-bromo-4,5-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1cc(O)c(O)cc1Br)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20BrNO6/c1-15(2,3)23-14(21)17-10(13(20)22-4)5-8-6-11(18)12(19)7-9(8)16/h6-7,10,18-19H,5H2,1-4H3,(H,17,21)
InChIKeyUBYFOZVBMYTEHM-UHFFFAOYSA-N
XLogP2.47
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171104078
methyl 3-(3-bromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 66719654
3-(4,5-dibromo-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881315
methyl (2S)-3-(3-bromo-4-fluoro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171104068
methyl 3-(2-fluoro-4-hydroxy-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 167089524
methyl (2S)-3-(4-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68762614
methyl (2S)-3-(3-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171104095
methyl 3-(4-fluoro-2,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599431
methyl 3-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571735
methyl (2S)-3-[3-(3,4-dihydroxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139908930
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 15428079
3-(3,5-dibromo-4-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881274

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromo-4,5-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-(2-bromo-4,5-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 123373152) is methyl 3-(2-bromo-4,5-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-(2-bromo-4,5-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-(2-bromo-4,5-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(Cc1cc(O)c(O)cc1Br)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(2-bromo-4,5-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is UBYFOZVBMYTEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO6/c1-15(2,3)23-14(21)17-10(13(20)22-4)5-8-6-11(18)12(19)7-9(8)16/h6-7,10,18-19H,5H2,1-4H3,(H,17,21).
What are the key properties of methyl 3-(2-bromo-4,5-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-(2-bromo-4,5-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 390.23 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromo-4,5-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 123373152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).