2-amino-3-(5-sulfanyl-3-pyridinyl)propanoic acid

C8H10N2O2S — CID 139022717

IUPAC2-amino-3-(5-sulfanyl-3-pyridinyl)propanoic acid
SMILESNC(Cc1cncc(S)c1)C(=O)O
InChIInChI=1S/C8H10N2O2S/c9-7(8(11)12)2-5-1-6(13)4-10-3-5/h1,3-4,7,13H,2,9H2,(H,11,12)
InChIKeySQXZECFEWUBFQR-UHFFFAOYSA-N
MW198.25 g/mol
LogP0.32
Rot. Bonds3

About 2-amino-3-(5-sulfanyl-3-pyridinyl)propanoic acid

2-amino-3-(5-sulfanyl-3-pyridinyl)propanoic acid (PubChem CID 139022717) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 2-amino-3-(5-sulfanyl-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-sulfanyl-3-pyridinyl)propanoic acid
PubChem CID139022717
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name2-amino-3-(5-sulfanyl-3-pyridinyl)propanoic acid
SMILESNC(Cc1cncc(S)c1)C(=O)O
InChIInChI=1S/C8H10N2O2S/c9-7(8(11)12)2-5-1-6(13)4-10-3-5/h1,3-4,7,13H,2,9H2,(H,11,12)
InChIKeySQXZECFEWUBFQR-UHFFFAOYSA-N
XLogP0.32
TPSA76.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(5-amino-3-pyridinyl)propanoic acid
CID 55283262
2-amino-3-(5-methyl-3-pyridinyl)propanoic acid
CID 55282394
(2R)-2-amino-3-(5-methyl-3-pyridinyl)propanoic acid;dihydrochloride
CID 162344222
(2R)-2-amino-3-(5-methoxy-3-pyridinyl)propanoic acid
CID 55268885
(2S)-2-amino-3-(5-phenyl-3-pyridinyl)propanoic acid
CID 169025030
methyl (2S)-2-amino-3-(5-hydroxy-3-pyridinyl)propanoate
CID 55252997
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-amino-3-(5,6,7,8-tetrahydroquinolin-3-yl)propanoic acid
CID 83837749
2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;hydrochloride
CID 156589324
(2S)-3-(6-acetyl-3-pyridinyl)-2-aminopropanoic acid
CID 170110433
(2S)-2-amino-3-pyridin-2-ylpropanoic acid;(2S)-2-amino-3-pyridin-3-ylpropanoic acid
CID 69091689
(2S)-2-amino-3-(5,6-dimethoxy-3-pyridinyl)propanoic acid
CID 169025372

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-sulfanyl-3-pyridinyl)propanoic acid?
The IUPAC name of 2-amino-3-(5-sulfanyl-3-pyridinyl)propanoic acid (CID 139022717) is 2-amino-3-(5-sulfanyl-3-pyridinyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-sulfanyl-3-pyridinyl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-sulfanyl-3-pyridinyl)propanoic acid is NC(Cc1cncc(S)c1)C(=O)O.
What is the InChIKey of 2-amino-3-(5-sulfanyl-3-pyridinyl)propanoic acid?
The InChIKey is SQXZECFEWUBFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c9-7(8(11)12)2-5-1-6(13)4-10-3-5/h1,3-4,7,13H,2,9H2,(H,11,12).
What are the key properties of 2-amino-3-(5-sulfanyl-3-pyridinyl)propanoic acid?
2-amino-3-(5-sulfanyl-3-pyridinyl)propanoic acid has a molecular weight of 198.25 g/mol, XLogP of 0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-sulfanyl-3-pyridinyl)propanoic acid is sourced from PubChem (CID 139022717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).