(2S)-2-(tert-butylsulfonylamino)-3-(3,4-dihydroxyphenyl)propanoic acid

C13H19NO6S — CID 63689156

IUPAC(2S)-2-(tert-butylsulfonylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
SMILESCC(C)(C)S(=O)(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C13H19NO6S/c1-13(2,3)21(19,20)14-9(12(17)18)6-8-4-5-10(15)11(16)7-8/h4-5,7,9,14-16H,6H2,1-3H3,(H,17,18)/t9-/m0/s1
InChIKeyJJIJTNGSGZUNCQ-VIFPVBQESA-N
MW317.36 g/mol
LogP0.81
Rot. Bonds5

About (2S)-2-(tert-butylsulfonylamino)-3-(3,4-dihydroxyphenyl)propanoic acid

(2S)-2-(tert-butylsulfonylamino)-3-(3,4-dihydroxyphenyl)propanoic acid (PubChem CID 63689156) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is (2S)-2-(tert-butylsulfonylamino)-3-(3,4-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(tert-butylsulfonylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
PubChem CID63689156
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name(2S)-2-(tert-butylsulfonylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
SMILESCC(C)(C)S(=O)(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C13H19NO6S/c1-13(2,3)21(19,20)14-9(12(17)18)6-8-4-5-10(15)11(16)7-8/h4-5,7,9,14-16H,6H2,1-3H3,(H,17,18)/t9-/m0/s1
InChIKeyJJIJTNGSGZUNCQ-VIFPVBQESA-N
XLogP0.81
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.81
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-(ethylsulfonylamino)propanoic acid
CID 61069877
3-(3,4-dihydroxyphenyl)-2-(dimethylsulfamoylamino)propanoic acid
CID 3251990
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
[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
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
3-(3,4-dihydroxyphenyl)-2-formamidopropanoic acid;2-methoxy-2-methylpropane
CID 142261383
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
2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanoic acid
CID 161196928

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(tert-butylsulfonylamino)-3-(3,4-dihydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(tert-butylsulfonylamino)-3-(3,4-dihydroxyphenyl)propanoic acid (CID 63689156) is (2S)-2-(tert-butylsulfonylamino)-3-(3,4-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(tert-butylsulfonylamino)-3-(3,4-dihydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(tert-butylsulfonylamino)-3-(3,4-dihydroxyphenyl)propanoic acid is CC(C)(C)S(=O)(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (2S)-2-(tert-butylsulfonylamino)-3-(3,4-dihydroxyphenyl)propanoic acid?
The InChIKey is JJIJTNGSGZUNCQ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19NO6S/c1-13(2,3)21(19,20)14-9(12(17)18)6-8-4-5-10(15)11(16)7-8/h4-5,7,9,14-16H,6H2,1-3H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-(tert-butylsulfonylamino)-3-(3,4-dihydroxyphenyl)propanoic acid?
(2S)-2-(tert-butylsulfonylamino)-3-(3,4-dihydroxyphenyl)propanoic acid has a molecular weight of 317.36 g/mol, XLogP of 0.81, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(tert-butylsulfonylamino)-3-(3,4-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 63689156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).