2-azaniumyl-4-methylsulfanylbutanoate

C5H11NO2S — CID 5255805

IUPAC2-azaniumyl-4-methylsulfanylbutanoate
SMILESCSCCC([NH3+])C(=O)[O-]
InChIInChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
InChIKeyFFEARJCKVFRZRR-UHFFFAOYSA-N
MW149.22 g/mol
LogP-1.90
Rot. Bonds4

About 2-azaniumyl-4-methylsulfanylbutanoate

2-azaniumyl-4-methylsulfanylbutanoate (PubChem CID 5255805) has the molecular formula C5H11NO2S and a molecular weight of 149.22 g/mol. Its IUPAC name is 2-azaniumyl-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name2-azaniumyl-4-methylsulfanylbutanoate
PubChem CID5255805
Molecular FormulaC5H11NO2S
Molecular Weight149.22 g/mol
Exact Mass149.05
IUPAC Name2-azaniumyl-4-methylsulfanylbutanoate
SMILESCSCCC([NH3+])C(=O)[O-]
InChIInChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
InChIKeyFFEARJCKVFRZRR-UHFFFAOYSA-N
XLogP-1.90
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 5-1.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-azaniumyl-4-methylsulfanylbutanoate;(2S)-2-azaniumyl-3-phenylpropanoate
CID 139060676
(2S)-2-azaniumyl-5-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-5-oxopentanoate
CID 7009566
(2S)-2-azaniumyl-4-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanylbutanoate
CID 25243997
[(1S)-1-carboxy-3-methylsulfanylpropyl]azanium;2,2,2-trichloroacetate
CID 139065702
(3S)-3-azaniumyl-5-methylsulfanylpentanoate
CID 7014915
(2S,3S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-methylpentanoate
CID 7010535
tris(2-amino-4-methylsulfanylbutanoate);chromium(3+)
CID 71661183
disodium bis((2S)-2-amino-4-methylsulfanylbutanoate)
CID 142741182
2-amino-4-methylsulfanylbutanoate;hydron
CID 135373086
CID 172908207
CID 172908207
(1-carboxy-3-methylsulfanylpropyl)azanium;iron;sulfuric acid
CID 170847245
2-[[2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
CID 7019094

Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-4-methylsulfanylbutanoate?
The IUPAC name of 2-azaniumyl-4-methylsulfanylbutanoate (CID 5255805) is 2-azaniumyl-4-methylsulfanylbutanoate.
What is the SMILES notation for 2-azaniumyl-4-methylsulfanylbutanoate?
The canonical SMILES for 2-azaniumyl-4-methylsulfanylbutanoate is CSCCC([NH3+])C(=O)[O-].
What is the InChIKey of 2-azaniumyl-4-methylsulfanylbutanoate?
The InChIKey is FFEARJCKVFRZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8).
What are the key properties of 2-azaniumyl-4-methylsulfanylbutanoate?
2-azaniumyl-4-methylsulfanylbutanoate has a molecular weight of 149.22 g/mol, XLogP of -1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumyl-4-methylsulfanylbutanoate is sourced from PubChem (CID 5255805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).