(2S)-2-amino-3-(pyridin-2-yldisulfanyl)propanoic acid

C8H10N2O2S2 — CID 46856038

IUPAC(2S)-2-amino-3-(pyridin-2-yldisulfanyl)propanoic acid
SMILESN[C@H](CSSc1ccccn1)C(=O)O
InChIInChI=1S/C8H10N2O2S2/c9-6(8(11)12)5-13-14-7-3-1-2-4-10-7/h1-4,6H,5,9H2,(H,11,12)/t6-/m1/s1
InChIKeyZPEYJGUKMQSDTA-ZCFIWIBFSA-N
MW230.31 g/mol
LogP1.23
Rot. Bonds5

About (2S)-2-amino-3-(pyridin-2-yldisulfanyl)propanoic acid

(2S)-2-amino-3-(pyridin-2-yldisulfanyl)propanoic acid (PubChem CID 46856038) has the molecular formula C8H10N2O2S2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (2S)-2-amino-3-(pyridin-2-yldisulfanyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(pyridin-2-yldisulfanyl)propanoic acid
PubChem CID46856038
Molecular FormulaC8H10N2O2S2
Molecular Weight230.31 g/mol
Exact Mass230.02
IUPAC Name(2S)-2-amino-3-(pyridin-2-yldisulfanyl)propanoic acid
SMILESN[C@H](CSSc1ccccn1)C(=O)O
InChIInChI=1S/C8H10N2O2S2/c9-6(8(11)12)5-13-14-7-3-1-2-4-10-7/h1-4,6H,5,9H2,(H,11,12)/t6-/m1/s1
InChIKeyZPEYJGUKMQSDTA-ZCFIWIBFSA-N
XLogP1.23
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(pyridin-2-yldisulfanyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(pyridin-2-yldisulfanyl)propanoic acid (CID 46856038) is (2S)-2-amino-3-(pyridin-2-yldisulfanyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(pyridin-2-yldisulfanyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(pyridin-2-yldisulfanyl)propanoic acid is N[C@H](CSSc1ccccn1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(pyridin-2-yldisulfanyl)propanoic acid?
The InChIKey is ZPEYJGUKMQSDTA-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H10N2O2S2/c9-6(8(11)12)5-13-14-7-3-1-2-4-10-7/h1-4,6H,5,9H2,(H,11,12)/t6-/m1/s1.
What are the key properties of (2S)-2-amino-3-(pyridin-2-yldisulfanyl)propanoic acid?
(2S)-2-amino-3-(pyridin-2-yldisulfanyl)propanoic acid has a molecular weight of 230.31 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(pyridin-2-yldisulfanyl)propanoic acid is sourced from PubChem (CID 46856038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).