2-amino-3-[(2-sulfo-3-pyridinyl)sulfanyl]propanoic acid

C8H10N2O5S2 — CID 175225846

IUPAC2-amino-3-[(2-sulfo-3-pyridinyl)sulfanyl]propanoic acid
SMILESNC(CSc1cccnc1S(=O)(=O)O)C(=O)O
InChIInChI=1S/C8H10N2O5S2/c9-5(8(11)12)4-16-6-2-1-3-10-7(6)17(13,14)15/h1-3,5H,4,9H2,(H,11,12)(H,13,14,15)
InChIKeyJAHABOVDTBECAF-UHFFFAOYSA-N
MW278.31 g/mol
LogP-0.17
Rot. Bonds5

About 2-amino-3-[(2-sulfo-3-pyridinyl)sulfanyl]propanoic acid

2-amino-3-[(2-sulfo-3-pyridinyl)sulfanyl]propanoic acid (PubChem CID 175225846) has the molecular formula C8H10N2O5S2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-amino-3-[(2-sulfo-3-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2-sulfo-3-pyridinyl)sulfanyl]propanoic acid
PubChem CID175225846
Molecular FormulaC8H10N2O5S2
Molecular Weight278.31 g/mol
Exact Mass278.00
IUPAC Name2-amino-3-[(2-sulfo-3-pyridinyl)sulfanyl]propanoic acid
SMILESNC(CSc1cccnc1S(=O)(=O)O)C(=O)O
InChIInChI=1S/C8H10N2O5S2/c9-5(8(11)12)4-16-6-2-1-3-10-7(6)17(13,14)15/h1-3,5H,4,9H2,(H,11,12)(H,13,14,15)
InChIKeyJAHABOVDTBECAF-UHFFFAOYSA-N
XLogP-0.17
TPSA130.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.17
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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Related Compounds

2-amino-3-[(3-amino-4-pyridinyl)sulfanyl]propanoic acid
CID 65443798
(2R)-2-amino-3-phenylsulfanylpropanoic acid;hydrochloride
CID 13192756
2-amino-3-(3-amino-2-methylphenyl)sulfanylpropanoic acid
CID 79143906
3-formylpyridine-2-sulfonic acid
CID 87563681
2-amino-4-pyrimidin-2-ylsulfanylbutanoic acid
CID 63035392
(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13375100
3-methylpyridine-2-sulfonic acid
CID 2762782
2-amino-3-(1,3-oxazol-2-ylsulfanyl)propanoic acid
CID 106920713
2-amino-3-(3-chlorophenyl)sulfanylpropanoic acid
CID 62647718
2-amino-3-(2-chloro-3-pyridinyl)propanoic acid
CID 22326364
2-amino-3-(3-methyl-2-pyridinyl)propanoic acid
CID 3379209
(2S)-2-amino-4-(2-amino-3-pyridinyl)butanoic acid
CID 169024941

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-sulfo-3-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[(2-sulfo-3-pyridinyl)sulfanyl]propanoic acid (CID 175225846) is 2-amino-3-[(2-sulfo-3-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[(2-sulfo-3-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[(2-sulfo-3-pyridinyl)sulfanyl]propanoic acid is NC(CSc1cccnc1S(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-amino-3-[(2-sulfo-3-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is JAHABOVDTBECAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O5S2/c9-5(8(11)12)4-16-6-2-1-3-10-7(6)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-[(2-sulfo-3-pyridinyl)sulfanyl]propanoic acid?
2-amino-3-[(2-sulfo-3-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 278.31 g/mol, XLogP of -0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-sulfo-3-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 175225846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).