4-methylsulfanyl-2-(oxidoamino)butanoic acid

C5H10NO3S- — CID 22493019

IUPAC4-methylsulfanyl-2-(oxidoamino)butanoic acid
SMILESCSCCC(N[O-])C(=O)O
InChIInChI=1S/C5H10NO3S/c1-10-3-2-4(6-9)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/q-1
InChIKeyFRSFQCFNNCSGLU-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.28
Rot. Bonds5

About 4-methylsulfanyl-2-(oxidoamino)butanoic acid

4-methylsulfanyl-2-(oxidoamino)butanoic acid (PubChem CID 22493019) has the molecular formula C5H10NO3S- and a molecular weight of 164.21 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(oxidoamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(oxidoamino)butanoic acid
PubChem CID22493019
Molecular FormulaC5H10NO3S-
Molecular Weight164.21 g/mol
Exact Mass164.04
IUPAC Name4-methylsulfanyl-2-(oxidoamino)butanoic acid
SMILESCSCCC(N[O-])C(=O)O
InChIInChI=1S/C5H10NO3S/c1-10-3-2-4(6-9)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/q-1
InChIKeyFRSFQCFNNCSGLU-UHFFFAOYSA-N
XLogP0.28
TPSA72.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
(2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid
CID 54567082
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
CID 170843089
CID 170843089
(2S)-2-(hydroperoxyamino)-4-methylsulfanylbutanoic acid
CID 87269136
(2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc
CID 174699111
tricalcium;2-(hydroxyamino)-4-methylsulfanylbutanoic acid;diphosphate
CID 175160326
(2R)-2-(oxidoamino)pentanoic acid
CID 141472977

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(oxidoamino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(oxidoamino)butanoic acid (CID 22493019) is 4-methylsulfanyl-2-(oxidoamino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(oxidoamino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(oxidoamino)butanoic acid is CSCCC(N[O-])C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-(oxidoamino)butanoic acid?
The InChIKey is FRSFQCFNNCSGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10NO3S/c1-10-3-2-4(6-9)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/q-1.
What are the key properties of 4-methylsulfanyl-2-(oxidoamino)butanoic acid?
4-methylsulfanyl-2-(oxidoamino)butanoic acid has a molecular weight of 164.21 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(oxidoamino)butanoic acid is sourced from PubChem (CID 22493019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).