2-amino-3-(2-ethylsulfonylethylsulfanyl)propanoic acid

C7H15NO4S2 — CID 43807856

IUPAC2-amino-3-(2-ethylsulfonylethylsulfanyl)propanoic acid
SMILESCCS(=O)(=O)CCSCC(N)C(=O)O
InChIInChI=1S/C7H15NO4S2/c1-2-14(11,12)4-3-13-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)
InChIKeyTWYKZFNYJJYNAS-UHFFFAOYSA-N
MW241.33 g/mol
LogP-0.43
Rot. Bonds7

About 2-amino-3-(2-ethylsulfonylethylsulfanyl)propanoic acid

2-amino-3-(2-ethylsulfonylethylsulfanyl)propanoic acid (PubChem CID 43807856) has the molecular formula C7H15NO4S2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-amino-3-(2-ethylsulfonylethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-ethylsulfonylethylsulfanyl)propanoic acid
PubChem CID43807856
Molecular FormulaC7H15NO4S2
Molecular Weight241.33 g/mol
Exact Mass241.04
IUPAC Name2-amino-3-(2-ethylsulfonylethylsulfanyl)propanoic acid
SMILESCCS(=O)(=O)CCSCC(N)C(=O)O
InChIInChI=1S/C7H15NO4S2/c1-2-14(11,12)4-3-13-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)
InChIKeyTWYKZFNYJJYNAS-UHFFFAOYSA-N
XLogP-0.43
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-(2-propylsulfonylethylsulfanyl)propanoic acid
CID 106725277
2-amino-3-(2-sulfoethylsulfanyl)propanoic acid
CID 656459
(2R)-2-amino-3-(2-sulfoethylsulfanyl)propanoic acid
CID 25202009
(2S)-2-amino-3-dodecylsulfanylpropanoic acid
CID 98447258
2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride
CID 5458409
(2S)-2-amino-3-(3-amino-3-oxopropyl)sulfanylpropanoic acid
CID 107772991
(2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid
CID 61147258
(2S)-2-amino-3-(2-propoxyethylsulfanyl)propanoic acid
CID 107773252
2-amino-4-(2-methylsulfonylethylsulfanyl)butanoic acid
CID 60917450
2-amino-3-[(2S)-2-amino-3-oxobutyl]sulfanylpropanoic acid
CID 59034309
2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
CID 21345005
(2R)-2-amino-3-(3-aminopropylsulfanyl)propanoic acid
CID 15813262

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-ethylsulfonylethylsulfanyl)propanoic acid?
The IUPAC name of 2-amino-3-(2-ethylsulfonylethylsulfanyl)propanoic acid (CID 43807856) is 2-amino-3-(2-ethylsulfonylethylsulfanyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2-ethylsulfonylethylsulfanyl)propanoic acid?
The canonical SMILES for 2-amino-3-(2-ethylsulfonylethylsulfanyl)propanoic acid is CCS(=O)(=O)CCSCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(2-ethylsulfonylethylsulfanyl)propanoic acid?
The InChIKey is TWYKZFNYJJYNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4S2/c1-2-14(11,12)4-3-13-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10).
What are the key properties of 2-amino-3-(2-ethylsulfonylethylsulfanyl)propanoic acid?
2-amino-3-(2-ethylsulfonylethylsulfanyl)propanoic acid has a molecular weight of 241.33 g/mol, XLogP of -0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-ethylsulfonylethylsulfanyl)propanoic acid is sourced from PubChem (CID 43807856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).