2-amino-3-[3-(4-aminophenyl)sulfonyl-4,5-dihydroxyphenyl]propanoic acid;hydrochloride

C15H17ClN2O6S — CID 54607203

IUPAC2-amino-3-[3-(4-aminophenyl)sulfonyl-4,5-dihydroxyphenyl]propanoic acid;hydrochloride
SMILESCl.Nc1ccc(S(=O)(=O)c2cc(CC(N)C(=O)O)cc(O)c2O)cc1
InChIInChI=1S/C15H16N2O6S.ClH/c16-9-1-3-10(4-2-9)24(22,23)13-7-8(5-11(17)15(20)21)6-12(18)14(13)19;/h1-4,6-7,11,18-19H,5,16-17H2,(H,20,21);1H
InChIKeyUHVHIOQJNLKWOU-UHFFFAOYSA-N
MW388.83 g/mol
LogP0.89
Rot. Bonds5

About 2-amino-3-[3-(4-aminophenyl)sulfonyl-4,5-dihydroxyphenyl]propanoic acid;hydrochloride

2-amino-3-[3-(4-aminophenyl)sulfonyl-4,5-dihydroxyphenyl]propanoic acid;hydrochloride (PubChem CID 54607203) has the molecular formula C15H17ClN2O6S and a molecular weight of 388.83 g/mol. Its IUPAC name is 2-amino-3-[3-(4-aminophenyl)sulfonyl-4,5-dihydroxyphenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-3-[3-(4-aminophenyl)sulfonyl-4,5-dihydroxyphenyl]propanoic acid;hydrochloride
PubChem CID54607203
Molecular FormulaC15H17ClN2O6S
Molecular Weight388.83 g/mol
Exact Mass388.05
IUPAC Name2-amino-3-[3-(4-aminophenyl)sulfonyl-4,5-dihydroxyphenyl]propanoic acid;hydrochloride
SMILESCl.Nc1ccc(S(=O)(=O)c2cc(CC(N)C(=O)O)cc(O)c2O)cc1
InChIInChI=1S/C15H16N2O6S.ClH/c16-9-1-3-10(4-2-9)24(22,23)13-7-8(5-11(17)15(20)21)6-12(18)14(13)19;/h1-4,6-7,11,18-19H,5,16-17H2,(H,20,21);1H
InChIKeyUHVHIOQJNLKWOU-UHFFFAOYSA-N
XLogP0.89
TPSA163.94 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 50.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-(4-aminophenyl)sulfonyl-4,5-dihydroxyphenyl]propanoic acid;hydrochloride?
The IUPAC name of 2-amino-3-[3-(4-aminophenyl)sulfonyl-4,5-dihydroxyphenyl]propanoic acid;hydrochloride (CID 54607203) is 2-amino-3-[3-(4-aminophenyl)sulfonyl-4,5-dihydroxyphenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-3-[3-(4-aminophenyl)sulfonyl-4,5-dihydroxyphenyl]propanoic acid;hydrochloride?
The canonical SMILES for 2-amino-3-[3-(4-aminophenyl)sulfonyl-4,5-dihydroxyphenyl]propanoic acid;hydrochloride is Cl.Nc1ccc(S(=O)(=O)c2cc(CC(N)C(=O)O)cc(O)c2O)cc1.
What is the InChIKey of 2-amino-3-[3-(4-aminophenyl)sulfonyl-4,5-dihydroxyphenyl]propanoic acid;hydrochloride?
The InChIKey is UHVHIOQJNLKWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6S.ClH/c16-9-1-3-10(4-2-9)24(22,23)13-7-8(5-11(17)15(20)21)6-12(18)14(13)19;/h1-4,6-7,11,18-19H,5,16-17H2,(H,20,21);1H.
What are the key properties of 2-amino-3-[3-(4-aminophenyl)sulfonyl-4,5-dihydroxyphenyl]propanoic acid;hydrochloride?
2-amino-3-[3-(4-aminophenyl)sulfonyl-4,5-dihydroxyphenyl]propanoic acid;hydrochloride has a molecular weight of 388.83 g/mol, XLogP of 0.89, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-(4-aminophenyl)sulfonyl-4,5-dihydroxyphenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 54607203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).