2-azaniumyl-4-(methylsulfonimidoyl)butanoate

C5H12N2O3S — CID 25201243

IUPAC2-azaniumyl-4-(methylsulfonimidoyl)butanoate
SMILES[H]N=S(C)(=O)CCC([NH3+])C(=O)[O-]
InChIInChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)
InChIKeySXTAYKAGBXMACB-UHFFFAOYSA-N
MW180.23 g/mol
LogP-2.59
Rot. Bonds4

About 2-azaniumyl-4-(methylsulfonimidoyl)butanoate

2-azaniumyl-4-(methylsulfonimidoyl)butanoate (PubChem CID 25201243) has the molecular formula C5H12N2O3S and a molecular weight of 180.23 g/mol. Its IUPAC name is 2-azaniumyl-4-(methylsulfonimidoyl)butanoate.

Molecular Properties

Compound Name2-azaniumyl-4-(methylsulfonimidoyl)butanoate
PubChem CID25201243
Molecular FormulaC5H12N2O3S
Molecular Weight180.23 g/mol
Exact Mass180.06
IUPAC Name2-azaniumyl-4-(methylsulfonimidoyl)butanoate
SMILES[H]N=S(C)(=O)CCC([NH3+])C(=O)[O-]
InChIInChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)
InChIKeySXTAYKAGBXMACB-UHFFFAOYSA-N
XLogP-2.59
TPSA108.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 5-2.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-azaniumyl-4-methylsulfonylbutanoate
CID 6994316
(2S)-2-acetamido-4-(methylsulfonimidoyl)butanoate
CID 91972243
(3S)-3-amino-5-(methylsulfonimidoyl)pentan-2-one
CID 88547913
(2R)-2-azaniumyl-4-sulfanylbutanoate
CID 6971069
(2S)-2-azaniumyl-4-fluorobutanoate
CID 10486843
2-azaniumyl-4-methylsulfanylbutanoate
CID 5255805
(2S,5R)-2,6-bis(azaniumyl)-5-hydroxyhexanoate chloride
CID 139063890
(2R)-2-ammonio-3-selanylpropanoate
CID 25245418
(2S,4S)-2-azaniumyl-4-methylpentanedioate
CID 6971090
2-azaniumyl-5-hydroxy-5-oxopentanoate
CID 57397101
3-azaniumylpropane-1,1,3-tricarboxylate
CID 25203239
(2S)-2-azaniumyl-5-methoxy-5-oxopentanoate
CID 6998933

Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-4-(methylsulfonimidoyl)butanoate?
The IUPAC name of 2-azaniumyl-4-(methylsulfonimidoyl)butanoate (CID 25201243) is 2-azaniumyl-4-(methylsulfonimidoyl)butanoate.
What is the SMILES notation for 2-azaniumyl-4-(methylsulfonimidoyl)butanoate?
The canonical SMILES for 2-azaniumyl-4-(methylsulfonimidoyl)butanoate is [H]N=S(C)(=O)CCC([NH3+])C(=O)[O-].
What is the InChIKey of 2-azaniumyl-4-(methylsulfonimidoyl)butanoate?
The InChIKey is SXTAYKAGBXMACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9).
What are the key properties of 2-azaniumyl-4-(methylsulfonimidoyl)butanoate?
2-azaniumyl-4-(methylsulfonimidoyl)butanoate has a molecular weight of 180.23 g/mol, XLogP of -2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumyl-4-(methylsulfonimidoyl)butanoate is sourced from PubChem (CID 25201243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).