(2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid

C12H13Br2NO3 — CID 135430615

IUPAC(2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](/N=C/c1cc(Br)cc(Br)c1O)C(=O)O
InChIInChI=1S/C12H13Br2NO3/c1-6(2)10(12(17)18)15-5-7-3-8(13)4-9(14)11(7)16/h3-6,10,16H,1-2H3,(H,17,18)/b15-5+/t10-/m0/s1
InChIKeyNIEQCJIARULSIU-XSFFOXFNSA-N
MW379.05 g/mol
LogP3.45
Rot. Bonds4

About (2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid

(2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid (PubChem CID 135430615) has the molecular formula C12H13Br2NO3 and a molecular weight of 379.05 g/mol. Its IUPAC name is (2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid
PubChem CID135430615
Molecular FormulaC12H13Br2NO3
Molecular Weight379.05 g/mol
Exact Mass376.93
IUPAC Name(2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](/N=C/c1cc(Br)cc(Br)c1O)C(=O)O
InChIInChI=1S/C12H13Br2NO3/c1-6(2)10(12(17)18)15-5-7-3-8(13)4-9(14)11(7)16/h3-6,10,16H,1-2H3,(H,17,18)/b15-5+/t10-/m0/s1
InChIKeyNIEQCJIARULSIU-XSFFOXFNSA-N
XLogP3.45
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.05
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Transthyretin-IN-1
CID 154702622
CID 4849185
CID 4849185
2,4-Dibromo-6-(2-methoxyethyliminomethyl)phenol
CID 4850802
4-[(E)-(3,5-dibromo-2-hydroxy-phenyl)methyleneamino]-3-hydroxy-butanoic acid
CID 146000702
2,4-Dibromo-6-(methyliminomethyl)phenol
CID 136501183
Diethyl 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanedioate
CID 164687243
Ethyl 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]acetate
CID 4863484
2,4-Dibromo-6-((((1S)-1-(hydroxymethyl)-2,2-dimethylpropyl)imino)methyl)phenol
CID 135765331
3-[(3,5-Dibromo-2-hydroxyphenyl)methylideneamino]propane-1,2-diol
CID 136496855
4-Bromo-2-(1-hydroxypropan-2-yliminomethyl)phenol
CID 136617398
2,4-Dibromo-6-(2-hydroxyethyliminiomethyl)phenolate
CID 136623735
Potassium 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoate
CID 139242143

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid (CID 135430615) is (2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid is CC(C)[C@H](/N=C/c1cc(Br)cc(Br)c1O)C(=O)O.
What is the InChIKey of (2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid?
The InChIKey is NIEQCJIARULSIU-XSFFOXFNSA-N. The full InChI is InChI=1S/C12H13Br2NO3/c1-6(2)10(12(17)18)15-5-7-3-8(13)4-9(14)11(7)16/h3-6,10,16H,1-2H3,(H,17,18)/b15-5+/t10-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid?
(2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid has a molecular weight of 379.05 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid is sourced from PubChem (CID 135430615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).