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

C11H15NO6S — CID 61069877

IUPAC3-(3,4-dihydroxyphenyl)-2-(ethylsulfonylamino)propanoic acid
SMILESCCS(=O)(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C11H15NO6S/c1-2-19(17,18)12-8(11(15)16)5-7-3-4-9(13)10(14)6-7/h3-4,6,8,12-14H,2,5H2,1H3,(H,15,16)
InChIKeyASNAUDSZMKTNIC-UHFFFAOYSA-N
MW289.31 g/mol
LogP0.03
Rot. Bonds6

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

3-(3,4-dihydroxyphenyl)-2-(ethylsulfonylamino)propanoic acid (PubChem CID 61069877) has the molecular formula C11H15NO6S and a molecular weight of 289.31 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-2-(ethylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-2-(ethylsulfonylamino)propanoic acid
PubChem CID61069877
Molecular FormulaC11H15NO6S
Molecular Weight289.31 g/mol
Exact Mass289.06
IUPAC Name3-(3,4-dihydroxyphenyl)-2-(ethylsulfonylamino)propanoic acid
SMILESCCS(=O)(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C11H15NO6S/c1-2-19(17,18)12-8(11(15)16)5-7-3-4-9(13)10(14)6-7/h3-4,6,8,12-14H,2,5H2,1H3,(H,15,16)
InChIKeyASNAUDSZMKTNIC-UHFFFAOYSA-N
XLogP0.03
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 50.03
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

(2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid
CID 104985718
3-(3,4-dihydroxyphenyl)-2-(dimethylsulfamoylamino)propanoic acid
CID 3251990
(2S)-2-(tert-butylsulfonylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 63689156
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
(2S)-3-(4-hydroxyphenyl)-2-(propylsulfonylamino)propanoic acid
CID 30046268
3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride
CID 70443121
(2S)-3-(3,4-dihydroxyphenyl)-2-[(4-ethylimidazol-1-yl)amino]propanoic acid
CID 175725450
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

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-2-(ethylsulfonylamino)propanoic acid?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-2-(ethylsulfonylamino)propanoic acid (CID 61069877) is 3-(3,4-dihydroxyphenyl)-2-(ethylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-2-(ethylsulfonylamino)propanoic acid?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-2-(ethylsulfonylamino)propanoic acid is CCS(=O)(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-2-(ethylsulfonylamino)propanoic acid?
The InChIKey is ASNAUDSZMKTNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6S/c1-2-19(17,18)12-8(11(15)16)5-7-3-4-9(13)10(14)6-7/h3-4,6,8,12-14H,2,5H2,1H3,(H,15,16).
What are the key properties of 3-(3,4-dihydroxyphenyl)-2-(ethylsulfonylamino)propanoic acid?
3-(3,4-dihydroxyphenyl)-2-(ethylsulfonylamino)propanoic acid has a molecular weight of 289.31 g/mol, XLogP of 0.03, 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-(ethylsulfonylamino)propanoic acid is sourced from PubChem (CID 61069877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).