(2R)-2-(2-pyridin-2-ylethylamino)-3-sulfanylpropanoic acid

C10H14N2O2S — CID 54184749

IUPAC(2R)-2-(2-pyridin-2-ylethylamino)-3-sulfanylpropanoic acid
SMILESO=C(O)[C@H](CS)NCCc1ccccn1
InChIInChI=1S/C10H14N2O2S/c13-10(14)9(7-15)12-6-4-8-3-1-2-5-11-8/h1-3,5,9,12,15H,4,6-7H2,(H,13,14)/t9-/m0/s1
InChIKeyPEHXUQXNPFLMHR-VIFPVBQESA-N
MW226.30 g/mol
LogP0.60
Rot. Bonds6

About (2R)-2-(2-pyridin-2-ylethylamino)-3-sulfanylpropanoic acid

(2R)-2-(2-pyridin-2-ylethylamino)-3-sulfanylpropanoic acid (PubChem CID 54184749) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is (2R)-2-(2-pyridin-2-ylethylamino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(2-pyridin-2-ylethylamino)-3-sulfanylpropanoic acid
PubChem CID54184749
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name(2R)-2-(2-pyridin-2-ylethylamino)-3-sulfanylpropanoic acid
SMILESO=C(O)[C@H](CS)NCCc1ccccn1
InChIInChI=1S/C10H14N2O2S/c13-10(14)9(7-15)12-6-4-8-3-1-2-5-11-8/h1-3,5,9,12,15H,4,6-7H2,(H,13,14)/t9-/m0/s1
InChIKeyPEHXUQXNPFLMHR-VIFPVBQESA-N
XLogP0.60
TPSA62.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.60
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 (2R)-2-(2-pyridin-2-ylethylamino)-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-(2-pyridin-2-ylethylamino)-3-sulfanylpropanoic acid (CID 54184749) is (2R)-2-(2-pyridin-2-ylethylamino)-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(2-pyridin-2-ylethylamino)-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(2-pyridin-2-ylethylamino)-3-sulfanylpropanoic acid is O=C(O)[C@H](CS)NCCc1ccccn1.
What is the InChIKey of (2R)-2-(2-pyridin-2-ylethylamino)-3-sulfanylpropanoic acid?
The InChIKey is PEHXUQXNPFLMHR-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14N2O2S/c13-10(14)9(7-15)12-6-4-8-3-1-2-5-11-8/h1-3,5,9,12,15H,4,6-7H2,(H,13,14)/t9-/m0/s1.
What are the key properties of (2R)-2-(2-pyridin-2-ylethylamino)-3-sulfanylpropanoic acid?
(2R)-2-(2-pyridin-2-ylethylamino)-3-sulfanylpropanoic acid has a molecular weight of 226.30 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-pyridin-2-ylethylamino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 54184749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).