4-[methyl(sulfanyl)amino]butanoic acid

C5H11NO2S — CID 170031421

IUPAC4-[methyl(sulfanyl)amino]butanoic acid
SMILESCN(S)CCCC(=O)O
InChIInChI=1S/C5H11NO2S/c1-6(9)4-2-3-5(7)8/h9H,2-4H2,1H3,(H,7,8)
InChIKeyZQUIYZGXYWYVOV-UHFFFAOYSA-N
MW149.22 g/mol
LogP0.63
Rot. Bonds4

About 4-[methyl(sulfanyl)amino]butanoic acid

4-[methyl(sulfanyl)amino]butanoic acid (PubChem CID 170031421) has the molecular formula C5H11NO2S and a molecular weight of 149.22 g/mol. Its IUPAC name is 4-[methyl(sulfanyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl(sulfanyl)amino]butanoic acid
PubChem CID170031421
Molecular FormulaC5H11NO2S
Molecular Weight149.22 g/mol
Exact Mass149.05
IUPAC Name4-[methyl(sulfanyl)amino]butanoic acid
SMILESCN(S)CCCC(=O)O
InChIInChI=1S/C5H11NO2S/c1-6(9)4-2-3-5(7)8/h9H,2-4H2,1H3,(H,7,8)
InChIKeyZQUIYZGXYWYVOV-UHFFFAOYSA-N
XLogP0.63
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-Carboxypropyl)trimethylammonium chloride
CID 22620
4-Trimethylammoniobutanoate
CID 134
4-(Dimethylamino)butyric acid hydrochloride
CID 12691640
Butyric acid, 4-(diethylamino)-
CID 44844
4-(Dimethylamino)butyric acid
CID 239820
Ethyl-Dimethyl-(4-Oxidanyl-4-Oxidanylidene-Butyl)azanium
CID 51347809
4-(Dipropylamino)butanoic acid
CID 13735415
3-Carboxypropyl(triethyl)azanium
CID 15278121
4-(Dimethylamino)-2-fluorobutanoic acid
CID 84020804
(2R)-4-(dimethylamino)-2-fluorobutanoic acid
CID 124151568
(2S)-4-(dimethylamino)-2-fluorobutanoic acid
CID 124151594
4-[Fluoro(methyl)amino]butanoic acid
CID 142524263

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(sulfanyl)amino]butanoic acid?
The IUPAC name of 4-[methyl(sulfanyl)amino]butanoic acid (CID 170031421) is 4-[methyl(sulfanyl)amino]butanoic acid.
What is the SMILES notation for 4-[methyl(sulfanyl)amino]butanoic acid?
The canonical SMILES for 4-[methyl(sulfanyl)amino]butanoic acid is CN(S)CCCC(=O)O.
What is the InChIKey of 4-[methyl(sulfanyl)amino]butanoic acid?
The InChIKey is ZQUIYZGXYWYVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S/c1-6(9)4-2-3-5(7)8/h9H,2-4H2,1H3,(H,7,8).
What are the key properties of 4-[methyl(sulfanyl)amino]butanoic acid?
4-[methyl(sulfanyl)amino]butanoic acid has a molecular weight of 149.22 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(sulfanyl)amino]butanoic acid is sourced from PubChem (CID 170031421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).