4-amino-4-sulfanylbutanoic acid

C4H9NO2S — CID 57170886

IUPAC4-amino-4-sulfanylbutanoic acid
SMILESNC(S)CCC(=O)O
InChIInChI=1S/C4H9NO2S/c5-3(8)1-2-4(6)7/h3,8H,1-2,5H2,(H,6,7)
InChIKeyRDSYPSOMEQBAFB-UHFFFAOYSA-N
MW135.19 g/mol
LogP0.07
Rot. Bonds3

About 4-amino-4-sulfanylbutanoic acid

4-amino-4-sulfanylbutanoic acid (PubChem CID 57170886) has the molecular formula C4H9NO2S and a molecular weight of 135.19 g/mol. Its IUPAC name is 4-amino-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name4-amino-4-sulfanylbutanoic acid
PubChem CID57170886
Molecular FormulaC4H9NO2S
Molecular Weight135.19 g/mol
Exact Mass135.04
IUPAC Name4-amino-4-sulfanylbutanoic acid
SMILESNC(S)CCC(=O)O
InChIInChI=1S/C4H9NO2S/c5-3(8)1-2-4(6)7/h3,8H,1-2,5H2,(H,6,7)
InChIKeyRDSYPSOMEQBAFB-UHFFFAOYSA-N
XLogP0.07
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Gamma-Aminobutyric Acid
CID 119
(S)-4-Amino-5-mercapto-pentanoic acid
CID 21120524
Glutamate thiol
CID 125415
Butyric acid, 4-amino-2-mercapto-
CID 13827
4-Amino(~2~H_6_)butanoic acid
CID 12405755
4-Amino(2,2-~2~H_2_)butanoic acid
CID 57685050
4-(~15~N)Aminobutanoic acid
CID 71310334
4-Amino-5-sulfanylpentanoic acid
CID 44361619
3-Carboxypropylazanium
CID 449579
(3R)-4-amino-3-sulfanylbutanoic acid
CID 10986284
N-(N-sulfanyl)-4-aminobutyric acid
CID 129761304
gamma-Aminobutyric acid hydrate
CID 137366983

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-sulfanylbutanoic acid?
The IUPAC name of 4-amino-4-sulfanylbutanoic acid (CID 57170886) is 4-amino-4-sulfanylbutanoic acid.
What is the SMILES notation for 4-amino-4-sulfanylbutanoic acid?
The canonical SMILES for 4-amino-4-sulfanylbutanoic acid is NC(S)CCC(=O)O.
What is the InChIKey of 4-amino-4-sulfanylbutanoic acid?
The InChIKey is RDSYPSOMEQBAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2S/c5-3(8)1-2-4(6)7/h3,8H,1-2,5H2,(H,6,7).
What are the key properties of 4-amino-4-sulfanylbutanoic acid?
4-amino-4-sulfanylbutanoic acid has a molecular weight of 135.19 g/mol, XLogP of 0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-sulfanylbutanoic acid is sourced from PubChem (CID 57170886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).