2-(butylsulfonylamino)-3-(4-butylsulfonyloxyphenyl)propanoic acid

C17H27NO7S2 — CID 138111077

IUPAC2-(butylsulfonylamino)-3-(4-butylsulfonyloxyphenyl)propanoic acid
SMILESCCCCS(=O)(=O)NC(Cc1ccc(OS(=O)(=O)CCCC)cc1)C(=O)O
InChIInChI=1S/C17H27NO7S2/c1-3-5-11-26(21,22)18-16(17(19)20)13-14-7-9-15(10-8-14)25-27(23,24)12-6-4-2/h7-10,16,18H,3-6,11-13H2,1-2H3,(H,19,20)
InChIKeyBZTDKIJRNKFZQB-UHFFFAOYSA-N
MW421.54 g/mol
LogP1.91
Rot. Bonds13

About 2-(butylsulfonylamino)-3-(4-butylsulfonyloxyphenyl)propanoic acid

2-(butylsulfonylamino)-3-(4-butylsulfonyloxyphenyl)propanoic acid (PubChem CID 138111077) has the molecular formula C17H27NO7S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-(butylsulfonylamino)-3-(4-butylsulfonyloxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(butylsulfonylamino)-3-(4-butylsulfonyloxyphenyl)propanoic acid
PubChem CID138111077
Molecular FormulaC17H27NO7S2
Molecular Weight421.54 g/mol
Exact Mass421.12
IUPAC Name2-(butylsulfonylamino)-3-(4-butylsulfonyloxyphenyl)propanoic acid
SMILESCCCCS(=O)(=O)NC(Cc1ccc(OS(=O)(=O)CCCC)cc1)C(=O)O
InChIInChI=1S/C17H27NO7S2/c1-3-5-11-26(21,22)18-16(17(19)20)13-14-7-9-15(10-8-14)25-27(23,24)12-6-4-2/h7-10,16,18H,3-6,11-13H2,1-2H3,(H,19,20)
InChIKeyBZTDKIJRNKFZQB-UHFFFAOYSA-N
XLogP1.91
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(4-butylsulfonyloxyphenyl)-2-(oxaloamino)propanoic acid
CID 45376645
(2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid
CID 59925525
(2S)-2-(butylsulfonylamino)-3-[4-(4-cyanobutoxy)phenyl]propanoic acid
CID 150910857
(2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid
CID 10863000
(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoic acid
CID 10458660
(2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid
CID 59925523
(2S)-3-(4-hydroxyphenyl)-2-(propylsulfonylamino)propanoic acid
CID 30046268
(2S)-2-(butylsulfonylamino)-3-[4-[4-(4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]propanoic acid
CID 52982827
methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate
CID 10070417
(2S)-2-(butylsulfonylamino)-3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]propanoic acid
CID 13006050
2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884
propyl 3-(4-bromophenyl)-2-(butylsulfonylamino)propanoate
CID 175024920

Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfonylamino)-3-(4-butylsulfonyloxyphenyl)propanoic acid?
The IUPAC name of 2-(butylsulfonylamino)-3-(4-butylsulfonyloxyphenyl)propanoic acid (CID 138111077) is 2-(butylsulfonylamino)-3-(4-butylsulfonyloxyphenyl)propanoic acid.
What is the SMILES notation for 2-(butylsulfonylamino)-3-(4-butylsulfonyloxyphenyl)propanoic acid?
The canonical SMILES for 2-(butylsulfonylamino)-3-(4-butylsulfonyloxyphenyl)propanoic acid is CCCCS(=O)(=O)NC(Cc1ccc(OS(=O)(=O)CCCC)cc1)C(=O)O.
What is the InChIKey of 2-(butylsulfonylamino)-3-(4-butylsulfonyloxyphenyl)propanoic acid?
The InChIKey is BZTDKIJRNKFZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO7S2/c1-3-5-11-26(21,22)18-16(17(19)20)13-14-7-9-15(10-8-14)25-27(23,24)12-6-4-2/h7-10,16,18H,3-6,11-13H2,1-2H3,(H,19,20).
What are the key properties of 2-(butylsulfonylamino)-3-(4-butylsulfonyloxyphenyl)propanoic acid?
2-(butylsulfonylamino)-3-(4-butylsulfonyloxyphenyl)propanoic acid has a molecular weight of 421.54 g/mol, XLogP of 1.91, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfonylamino)-3-(4-butylsulfonyloxyphenyl)propanoic acid is sourced from PubChem (CID 138111077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).