(2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid

C6H13NO2S2 — CID 54567082

IUPAC(2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid
SMILESCSCC[C@H](NSC)C(=O)O
InChIInChI=1S/C6H13NO2S2/c1-10-4-3-5(6(8)9)7-11-2/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1
InChIKeyZUPJFQHFYCMZET-YFKPBYRVSA-N
MW195.31 g/mol
LogP1.06
Rot. Bonds6

About (2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid

(2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid (PubChem CID 54567082) has the molecular formula C6H13NO2S2 and a molecular weight of 195.31 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid
PubChem CID54567082
Molecular FormulaC6H13NO2S2
Molecular Weight195.31 g/mol
Exact Mass195.04
IUPAC Name(2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid
SMILESCSCC[C@H](NSC)C(=O)O
InChIInChI=1S/C6H13NO2S2/c1-10-4-3-5(6(8)9)7-11-2/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1
InChIKeyZUPJFQHFYCMZET-YFKPBYRVSA-N
XLogP1.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methylsulfanyl-2-(oxidoamino)butanoic acid
CID 22493019
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
CID 170843089
CID 170843089
2-(hydroxyamino)-4-methylsulfanylbutanoic acid;nickel
CID 174611803
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
(2S)-2-(methoxyamino)-4-methylsulfanylbutanoic acid
CID 154085553
(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]sulfinamoylamino]-4-methylsulfanylbutanoic acid
CID 88722739
(2S)-2-(hydroperoxyamino)-4-methylsulfanylbutanoic acid
CID 87269136
(2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc
CID 174699111
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
(2S)-4-methylsulfanyl-2-(phosphonoamino)butanoic acid
CID 140728377

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid (CID 54567082) is (2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid is CSCC[C@H](NSC)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid?
The InChIKey is ZUPJFQHFYCMZET-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H13NO2S2/c1-10-4-3-5(6(8)9)7-11-2/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid?
(2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid has a molecular weight of 195.31 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid is sourced from PubChem (CID 54567082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).