(E,3S)-3-amino-5-methylsulfonylpent-4-enoic acid;4-methylbenzenesulfonate

C13H18NO7S2- — CID 169431815

IUPAC(E,3S)-3-amino-5-methylsulfonylpent-4-enoic acid;4-methylbenzenesulfonate
SMILESCS(=O)(=O)/C=C/[C@@H](N)CC(=O)O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C6H11NO4S/c1-6-2-4-7(5-3-6)11(8,9)10;1-12(10,11)3-2-5(7)4-6(8)9/h2-5H,1H3,(H,8,9,10);2-3,5H,4,7H2,1H3,(H,8,9)/p-1/b;3-2+/t;5-/m.1/s1
InChIKeyYKWYHXZFGZZIJW-BDIDFECCSA-M
MW364.42 g/mol
LogP0.25
Rot. Bonds5

About (E,3S)-3-amino-5-methylsulfonylpent-4-enoic acid;4-methylbenzenesulfonate

(E,3S)-3-amino-5-methylsulfonylpent-4-enoic acid;4-methylbenzenesulfonate (PubChem CID 169431815) has the molecular formula C13H18NO7S2- and a molecular weight of 364.42 g/mol. Its IUPAC name is (E,3S)-3-amino-5-methylsulfonylpent-4-enoic acid;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(E,3S)-3-amino-5-methylsulfonylpent-4-enoic acid;4-methylbenzenesulfonate
PubChem CID169431815
Molecular FormulaC13H18NO7S2-
Molecular Weight364.42 g/mol
Exact Mass364.05
IUPAC Name(E,3S)-3-amino-5-methylsulfonylpent-4-enoic acid;4-methylbenzenesulfonate
SMILESCS(=O)(=O)/C=C/[C@@H](N)CC(=O)O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C6H11NO4S/c1-6-2-4-7(5-3-6)11(8,9)10;1-12(10,11)3-2-5(7)4-6(8)9/h2-5H,1H3,(H,8,9,10);2-3,5H,4,7H2,1H3,(H,8,9)/p-1/b;3-2+/t;5-/m.1/s1
InChIKeyYKWYHXZFGZZIJW-BDIDFECCSA-M
XLogP0.25
TPSA154.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)sulfonylbutanoic acid
CID 15758469
4-methylbenzenesulfonate;[(E,3S)-6-[(2-methylpropan-2-yl)oxy]-1-methylsulfonyl-6-oxohex-1-en-3-yl]azanium
CID 159441309
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
[(1S)-2-carboxy-1-(4-methoxyphenyl)ethyl]azanium;4-methylbenzenesulfonate
CID 139066623
(E,1R)-1-cyclopropyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid
CID 176508725
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
(E,1S)-1-cyclopentyl-3-methylsulfonylprop-2-en-1-amine;4-methylbenzenesulfonic acid
CID 176508732
3-(4-methylphenyl)sulfonyl-4-oxopentanoic acid
CID 13382425

Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-amino-5-methylsulfonylpent-4-enoic acid;4-methylbenzenesulfonate?
The IUPAC name of (E,3S)-3-amino-5-methylsulfonylpent-4-enoic acid;4-methylbenzenesulfonate (CID 169431815) is (E,3S)-3-amino-5-methylsulfonylpent-4-enoic acid;4-methylbenzenesulfonate.
What is the SMILES notation for (E,3S)-3-amino-5-methylsulfonylpent-4-enoic acid;4-methylbenzenesulfonate?
The canonical SMILES for (E,3S)-3-amino-5-methylsulfonylpent-4-enoic acid;4-methylbenzenesulfonate is CS(=O)(=O)/C=C/[C@@H](N)CC(=O)O.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (E,3S)-3-amino-5-methylsulfonylpent-4-enoic acid;4-methylbenzenesulfonate?
The InChIKey is YKWYHXZFGZZIJW-BDIDFECCSA-M. The full InChI is InChI=1S/C7H8O3S.C6H11NO4S/c1-6-2-4-7(5-3-6)11(8,9)10;1-12(10,11)3-2-5(7)4-6(8)9/h2-5H,1H3,(H,8,9,10);2-3,5H,4,7H2,1H3,(H,8,9)/p-1/b;3-2+/t;5-/m.1/s1.
What are the key properties of (E,3S)-3-amino-5-methylsulfonylpent-4-enoic acid;4-methylbenzenesulfonate?
(E,3S)-3-amino-5-methylsulfonylpent-4-enoic acid;4-methylbenzenesulfonate has a molecular weight of 364.42 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-amino-5-methylsulfonylpent-4-enoic acid;4-methylbenzenesulfonate is sourced from PubChem (CID 169431815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).