3-(3,4-dihydroxyphenyl)-2-(dimethylsulfamoylamino)propanoic acid

C11H16N2O6S — CID 3251990

IUPAC3-(3,4-dihydroxyphenyl)-2-(dimethylsulfamoylamino)propanoic acid
SMILESCN(C)S(=O)(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C11H16N2O6S/c1-13(2)20(18,19)12-8(11(16)17)5-7-3-4-9(14)10(15)6-7/h3-4,6,8,12,14-15H,5H2,1-2H3,(H,16,17)
InChIKeyPKSBMYZHKUGLPZ-UHFFFAOYSA-N
MW304.32 g/mol
LogP-0.51
Rot. Bonds6

About 3-(3,4-dihydroxyphenyl)-2-(dimethylsulfamoylamino)propanoic acid

3-(3,4-dihydroxyphenyl)-2-(dimethylsulfamoylamino)propanoic acid (PubChem CID 3251990) has the molecular formula C11H16N2O6S and a molecular weight of 304.32 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-2-(dimethylsulfamoylamino)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-2-(dimethylsulfamoylamino)propanoic acid
PubChem CID3251990
Molecular FormulaC11H16N2O6S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC Name3-(3,4-dihydroxyphenyl)-2-(dimethylsulfamoylamino)propanoic acid
SMILESCN(C)S(=O)(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C11H16N2O6S/c1-13(2)20(18,19)12-8(11(16)17)5-7-3-4-9(14)10(15)6-7/h3-4,6,8,12,14-15H,5H2,1-2H3,(H,16,17)
InChIKeyPKSBMYZHKUGLPZ-UHFFFAOYSA-N
XLogP-0.51
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

3-(3,4-dihydroxyphenyl)-2-(ethylsulfonylamino)propanoic acid
CID 61069877
(2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid
CID 104985718
(2S)-2-(tert-butylsulfonylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 63689156
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride
CID 70443121
2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 175283276
(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid
CID 62638802
(2S)-2-(3-acetylsulfanylpropanoylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 88752991
[1-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]azanium;chloromethane
CID 143522252
(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methoxy-2-methylpropanoyl)amino]propanoic acid
CID 103018424

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-2-(dimethylsulfamoylamino)propanoic acid?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-2-(dimethylsulfamoylamino)propanoic acid (CID 3251990) is 3-(3,4-dihydroxyphenyl)-2-(dimethylsulfamoylamino)propanoic acid.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-2-(dimethylsulfamoylamino)propanoic acid?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-2-(dimethylsulfamoylamino)propanoic acid is CN(C)S(=O)(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-2-(dimethylsulfamoylamino)propanoic acid?
The InChIKey is PKSBMYZHKUGLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6S/c1-13(2)20(18,19)12-8(11(16)17)5-7-3-4-9(14)10(15)6-7/h3-4,6,8,12,14-15H,5H2,1-2H3,(H,16,17).
What are the key properties of 3-(3,4-dihydroxyphenyl)-2-(dimethylsulfamoylamino)propanoic acid?
3-(3,4-dihydroxyphenyl)-2-(dimethylsulfamoylamino)propanoic acid has a molecular weight of 304.32 g/mol, XLogP of -0.51, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-2-(dimethylsulfamoylamino)propanoic acid is sourced from PubChem (CID 3251990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).