2-acetamido-3-(3-bromo-2,5-dihydroxyphenyl)sulfanylpropanoic acid

C11H12BrNO5S — CID 14581769

IUPAC2-acetamido-3-(3-bromo-2,5-dihydroxyphenyl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSc1cc(O)cc(Br)c1O)C(=O)O
InChIInChI=1S/C11H12BrNO5S/c1-5(14)13-8(11(17)18)4-19-9-3-6(15)2-7(12)10(9)16/h2-3,8,15-16H,4H2,1H3,(H,13,14)(H,17,18)
InChIKeyNWHGRDNQEXMEMK-UHFFFAOYSA-N
MW350.19 g/mol
LogP1.54
Rot. Bonds5

About 2-acetamido-3-(3-bromo-2,5-dihydroxyphenyl)sulfanylpropanoic acid

2-acetamido-3-(3-bromo-2,5-dihydroxyphenyl)sulfanylpropanoic acid (PubChem CID 14581769) has the molecular formula C11H12BrNO5S and a molecular weight of 350.19 g/mol. Its IUPAC name is 2-acetamido-3-(3-bromo-2,5-dihydroxyphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(3-bromo-2,5-dihydroxyphenyl)sulfanylpropanoic acid
PubChem CID14581769
Molecular FormulaC11H12BrNO5S
Molecular Weight350.19 g/mol
Exact Mass348.96
IUPAC Name2-acetamido-3-(3-bromo-2,5-dihydroxyphenyl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSc1cc(O)cc(Br)c1O)C(=O)O
InChIInChI=1S/C11H12BrNO5S/c1-5(14)13-8(11(17)18)4-19-9-3-6(15)2-7(12)10(9)16/h2-3,8,15-16H,4H2,1H3,(H,13,14)(H,17,18)
InChIKeyNWHGRDNQEXMEMK-UHFFFAOYSA-N
XLogP1.54
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3-bromo-2,5-dihydroxyphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-(3-bromo-2,5-dihydroxyphenyl)sulfanylpropanoic acid (CID 14581769) is 2-acetamido-3-(3-bromo-2,5-dihydroxyphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-(3-bromo-2,5-dihydroxyphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-(3-bromo-2,5-dihydroxyphenyl)sulfanylpropanoic acid is CC(=O)NC(CSc1cc(O)cc(Br)c1O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(3-bromo-2,5-dihydroxyphenyl)sulfanylpropanoic acid?
The InChIKey is NWHGRDNQEXMEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO5S/c1-5(14)13-8(11(17)18)4-19-9-3-6(15)2-7(12)10(9)16/h2-3,8,15-16H,4H2,1H3,(H,13,14)(H,17,18).
What are the key properties of 2-acetamido-3-(3-bromo-2,5-dihydroxyphenyl)sulfanylpropanoic acid?
2-acetamido-3-(3-bromo-2,5-dihydroxyphenyl)sulfanylpropanoic acid has a molecular weight of 350.19 g/mol, XLogP of 1.54, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3-bromo-2,5-dihydroxyphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 14581769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).