(2R)-2-(2-sulfonatoethylazaniumyl)propanoate

C5H10NO5S- — CID 46931087

IUPAC(2R)-2-(2-sulfonatoethylazaniumyl)propanoate
SMILESC[C@@H]([NH2+]CCS(=O)(=O)[O-])C(=O)[O-]
InChIInChI=1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/p-1/t4-/m1/s1
InChIKeyVHYQDLYSULDZSO-SCSAIBSYSA-M
MW196.20 g/mol
LogP-3.77
Rot. Bonds5

About (2R)-2-(2-sulfonatoethylazaniumyl)propanoate

(2R)-2-(2-sulfonatoethylazaniumyl)propanoate (PubChem CID 46931087) has the molecular formula C5H10NO5S- and a molecular weight of 196.20 g/mol. Its IUPAC name is (2R)-2-(2-sulfonatoethylazaniumyl)propanoate.

Molecular Properties

Compound Name(2R)-2-(2-sulfonatoethylazaniumyl)propanoate
PubChem CID46931087
Molecular FormulaC5H10NO5S-
Molecular Weight196.20 g/mol
Exact Mass196.03
IUPAC Name(2R)-2-(2-sulfonatoethylazaniumyl)propanoate
SMILESC[C@@H]([NH2+]CCS(=O)(=O)[O-])C(=O)[O-]
InChIInChI=1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/p-1/t4-/m1/s1
InChIKeyVHYQDLYSULDZSO-SCSAIBSYSA-M
XLogP-3.77
TPSA113.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 5-3.77
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 (2R)-2-(2-sulfonatoethylazaniumyl)propanoate?
The IUPAC name of (2R)-2-(2-sulfonatoethylazaniumyl)propanoate (CID 46931087) is (2R)-2-(2-sulfonatoethylazaniumyl)propanoate.
What is the SMILES notation for (2R)-2-(2-sulfonatoethylazaniumyl)propanoate?
The canonical SMILES for (2R)-2-(2-sulfonatoethylazaniumyl)propanoate is C[C@@H]([NH2+]CCS(=O)(=O)[O-])C(=O)[O-].
What is the InChIKey of (2R)-2-(2-sulfonatoethylazaniumyl)propanoate?
The InChIKey is VHYQDLYSULDZSO-SCSAIBSYSA-M. The full InChI is InChI=1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/p-1/t4-/m1/s1.
What are the key properties of (2R)-2-(2-sulfonatoethylazaniumyl)propanoate?
(2R)-2-(2-sulfonatoethylazaniumyl)propanoate has a molecular weight of 196.20 g/mol, XLogP of -3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-sulfonatoethylazaniumyl)propanoate is sourced from PubChem (CID 46931087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).