(2S,3R)-2-[(6-amino-3-pyridinyl)methyl]-3-sulfanylbutanoic acid

C10H14N2O2S — CID 87609775

IUPAC(2S,3R)-2-[(6-amino-3-pyridinyl)methyl]-3-sulfanylbutanoic acid
SMILESC[C@@H](S)[C@@H](Cc1ccc(N)nc1)C(=O)O
InChIInChI=1S/C10H14N2O2S/c1-6(15)8(10(13)14)4-7-2-3-9(11)12-5-7/h2-3,5-6,8,15H,4H2,1H3,(H2,11,12)(H,13,14)/t6-,8-/m1/s1
InChIKeyGYIYAOUGKJSCCG-HTRCEHHLSA-N
MW226.30 g/mol
LogP1.23
Rot. Bonds4

About (2S,3R)-2-[(6-amino-3-pyridinyl)methyl]-3-sulfanylbutanoic acid

(2S,3R)-2-[(6-amino-3-pyridinyl)methyl]-3-sulfanylbutanoic acid (PubChem CID 87609775) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is (2S,3R)-2-[(6-amino-3-pyridinyl)methyl]-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(6-amino-3-pyridinyl)methyl]-3-sulfanylbutanoic acid
PubChem CID87609775
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name(2S,3R)-2-[(6-amino-3-pyridinyl)methyl]-3-sulfanylbutanoic acid
SMILESC[C@@H](S)[C@@H](Cc1ccc(N)nc1)C(=O)O
InChIInChI=1S/C10H14N2O2S/c1-6(15)8(10(13)14)4-7-2-3-9(11)12-5-7/h2-3,5-6,8,15H,4H2,1H3,(H2,11,12)(H,13,14)/t6-,8-/m1/s1
InChIKeyGYIYAOUGKJSCCG-HTRCEHHLSA-N
XLogP1.23
TPSA76.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(6-amino-3-pyridinyl)methyl]-3-sulfanylbutanoic acid?
The IUPAC name of (2S,3R)-2-[(6-amino-3-pyridinyl)methyl]-3-sulfanylbutanoic acid (CID 87609775) is (2S,3R)-2-[(6-amino-3-pyridinyl)methyl]-3-sulfanylbutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(6-amino-3-pyridinyl)methyl]-3-sulfanylbutanoic acid?
The canonical SMILES for (2S,3R)-2-[(6-amino-3-pyridinyl)methyl]-3-sulfanylbutanoic acid is C[C@@H](S)[C@@H](Cc1ccc(N)nc1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[(6-amino-3-pyridinyl)methyl]-3-sulfanylbutanoic acid?
The InChIKey is GYIYAOUGKJSCCG-HTRCEHHLSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-6(15)8(10(13)14)4-7-2-3-9(11)12-5-7/h2-3,5-6,8,15H,4H2,1H3,(H2,11,12)(H,13,14)/t6-,8-/m1/s1.
What are the key properties of (2S,3R)-2-[(6-amino-3-pyridinyl)methyl]-3-sulfanylbutanoic acid?
(2S,3R)-2-[(6-amino-3-pyridinyl)methyl]-3-sulfanylbutanoic acid has a molecular weight of 226.30 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(6-amino-3-pyridinyl)methyl]-3-sulfanylbutanoic acid is sourced from PubChem (CID 87609775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).