(2S)-2-azaniumyl-4-sulfonatobutanoate

C4H8NO5S- — CID 7020882

IUPAC(2S)-2-azaniumyl-4-sulfonatobutanoate
SMILES[NH3+][C@@H](CCS(=O)(=O)[O-])C(=O)[O-]
InChIInChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/p-1/t3-/m0/s1
InChIKeyVBOQYPQEPHKASR-VKHMYHEASA-M
MW182.18 g/mol
LogP-3.72
Rot. Bonds4

About (2S)-2-azaniumyl-4-sulfonatobutanoate

(2S)-2-azaniumyl-4-sulfonatobutanoate (PubChem CID 7020882) has the molecular formula C4H8NO5S- and a molecular weight of 182.18 g/mol. Its IUPAC name is (2S)-2-azaniumyl-4-sulfonatobutanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-4-sulfonatobutanoate
PubChem CID7020882
Molecular FormulaC4H8NO5S-
Molecular Weight182.18 g/mol
Exact Mass182.01
IUPAC Name(2S)-2-azaniumyl-4-sulfonatobutanoate
SMILES[NH3+][C@@H](CCS(=O)(=O)[O-])C(=O)[O-]
InChIInChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/p-1/t3-/m0/s1
InChIKeyVBOQYPQEPHKASR-VKHMYHEASA-M
XLogP-3.72
TPSA124.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-3.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-4-sulfonatobutanoate?
The IUPAC name of (2S)-2-azaniumyl-4-sulfonatobutanoate (CID 7020882) is (2S)-2-azaniumyl-4-sulfonatobutanoate.
What is the SMILES notation for (2S)-2-azaniumyl-4-sulfonatobutanoate?
The canonical SMILES for (2S)-2-azaniumyl-4-sulfonatobutanoate is [NH3+][C@@H](CCS(=O)(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-4-sulfonatobutanoate?
The InChIKey is VBOQYPQEPHKASR-VKHMYHEASA-M. The full InChI is InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/p-1/t3-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-4-sulfonatobutanoate?
(2S)-2-azaniumyl-4-sulfonatobutanoate has a molecular weight of 182.18 g/mol, XLogP of -3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-4-sulfonatobutanoate is sourced from PubChem (CID 7020882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).