2-amino-4-(2-methylsulfonylethylsulfanyl)butanoic acid

C7H15NO4S2 — CID 60917450

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

About 2-amino-4-(2-methylsulfonylethylsulfanyl)butanoic acid

2-amino-4-(2-methylsulfonylethylsulfanyl)butanoic acid (PubChem CID 60917450) has the molecular formula C7H15NO4S2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-amino-4-(2-methylsulfonylethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(2-methylsulfonylethylsulfanyl)butanoic acid
PubChem CID60917450
Molecular FormulaC7H15NO4S2
Molecular Weight241.33 g/mol
Exact Mass241.04
IUPAC Name2-amino-4-(2-methylsulfonylethylsulfanyl)butanoic acid
SMILESCS(=O)(=O)CCSCCC(N)C(=O)O
InChIInChI=1S/C7H15NO4S2/c1-14(11,12)5-4-13-3-2-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)
InChIKeyPXXMZAOHTKVYHX-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

2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
(2S)-2-amino-4-(4-methylpentylsulfanyl)butanoic acid
CID 134212604
(2S)-2-amino-4-(2-propan-2-ylsulfanylethylsulfanyl)butanoic acid
CID 134211967
2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid
CID 114472697
(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
CID 87253525
2-(3-amino-3-carboxypropyl)sulfanylethylazanium chloride
CID 53461459
2-amino-4-methylsulfanylbutanoic acid;sulfuric acid
CID 18780207
2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid
CID 11622975
2-amino-4-[(E)-but-2-enyl]sulfanylbutanoic acid
CID 60929267
2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid
CID 87535505
(2R)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113695

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-methylsulfonylethylsulfanyl)butanoic acid?
The IUPAC name of 2-amino-4-(2-methylsulfonylethylsulfanyl)butanoic acid (CID 60917450) is 2-amino-4-(2-methylsulfonylethylsulfanyl)butanoic acid.
What is the SMILES notation for 2-amino-4-(2-methylsulfonylethylsulfanyl)butanoic acid?
The canonical SMILES for 2-amino-4-(2-methylsulfonylethylsulfanyl)butanoic acid is CS(=O)(=O)CCSCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-(2-methylsulfonylethylsulfanyl)butanoic acid?
The InChIKey is PXXMZAOHTKVYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4S2/c1-14(11,12)5-4-13-3-2-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10).
What are the key properties of 2-amino-4-(2-methylsulfonylethylsulfanyl)butanoic acid?
2-amino-4-(2-methylsulfonylethylsulfanyl)butanoic 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-4-(2-methylsulfonylethylsulfanyl)butanoic acid is sourced from PubChem (CID 60917450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).