2-amino-3-(3-sulfooxy-2-pyridinyl)propanoic acid

C8H10N2O6S — CID 178072423

IUPAC2-amino-3-(3-sulfooxy-2-pyridinyl)propanoic acid
SMILESNC(Cc1ncccc1OS(=O)(=O)O)C(=O)O
InChIInChI=1S/C8H10N2O6S/c9-5(8(11)12)4-6-7(2-1-3-10-6)16-17(13,14)15/h1-3,5H,4,9H2,(H,11,12)(H,13,14,15)
InChIKeyLHUHIOADOJFMHM-UHFFFAOYSA-N
MW262.24 g/mol
LogP-0.78
Rot. Bonds5

About 2-amino-3-(3-sulfooxy-2-pyridinyl)propanoic acid

2-amino-3-(3-sulfooxy-2-pyridinyl)propanoic acid (PubChem CID 178072423) has the molecular formula C8H10N2O6S and a molecular weight of 262.24 g/mol. Its IUPAC name is 2-amino-3-(3-sulfooxy-2-pyridinyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-sulfooxy-2-pyridinyl)propanoic acid
PubChem CID178072423
Molecular FormulaC8H10N2O6S
Molecular Weight262.24 g/mol
Exact Mass262.03
IUPAC Name2-amino-3-(3-sulfooxy-2-pyridinyl)propanoic acid
SMILESNC(Cc1ncccc1OS(=O)(=O)O)C(=O)O
InChIInChI=1S/C8H10N2O6S/c9-5(8(11)12)4-6-7(2-1-3-10-6)16-17(13,14)15/h1-3,5H,4,9H2,(H,11,12)(H,13,14,15)
InChIKeyLHUHIOADOJFMHM-UHFFFAOYSA-N
XLogP-0.78
TPSA139.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-amino-3-(3-sulfooxy-2-pyridinyl)propanoic acid?
The IUPAC name of 2-amino-3-(3-sulfooxy-2-pyridinyl)propanoic acid (CID 178072423) is 2-amino-3-(3-sulfooxy-2-pyridinyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3-sulfooxy-2-pyridinyl)propanoic acid?
The canonical SMILES for 2-amino-3-(3-sulfooxy-2-pyridinyl)propanoic acid is NC(Cc1ncccc1OS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-amino-3-(3-sulfooxy-2-pyridinyl)propanoic acid?
The InChIKey is LHUHIOADOJFMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O6S/c9-5(8(11)12)4-6-7(2-1-3-10-6)16-17(13,14)15/h1-3,5H,4,9H2,(H,11,12)(H,13,14,15).
What are the key properties of 2-amino-3-(3-sulfooxy-2-pyridinyl)propanoic acid?
2-amino-3-(3-sulfooxy-2-pyridinyl)propanoic acid has a molecular weight of 262.24 g/mol, XLogP of -0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-sulfooxy-2-pyridinyl)propanoic acid is sourced from PubChem (CID 178072423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).