2-amino-3-[(6-chloro-3-pyridinyl)methylsulfanyl]propanoic acid

C9H11ClN2O2S — CID 43440619

IUPAC2-amino-3-[(6-chloro-3-pyridinyl)methylsulfanyl]propanoic acid
SMILESNC(CSCc1ccc(Cl)nc1)C(=O)O
InChIInChI=1S/C9H11ClN2O2S/c10-8-2-1-6(3-12-8)4-15-5-7(11)9(13)14/h1-3,7H,4-5,11H2,(H,13,14)
InChIKeyAQKMDJKCKBQEPC-UHFFFAOYSA-N
MW246.72 g/mol
LogP1.38
Rot. Bonds5

About 2-amino-3-[(6-chloro-3-pyridinyl)methylsulfanyl]propanoic acid

2-amino-3-[(6-chloro-3-pyridinyl)methylsulfanyl]propanoic acid (PubChem CID 43440619) has the molecular formula C9H11ClN2O2S and a molecular weight of 246.72 g/mol. Its IUPAC name is 2-amino-3-[(6-chloro-3-pyridinyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(6-chloro-3-pyridinyl)methylsulfanyl]propanoic acid
PubChem CID43440619
Molecular FormulaC9H11ClN2O2S
Molecular Weight246.72 g/mol
Exact Mass246.02
IUPAC Name2-amino-3-[(6-chloro-3-pyridinyl)methylsulfanyl]propanoic acid
SMILESNC(CSCc1ccc(Cl)nc1)C(=O)O
InChIInChI=1S/C9H11ClN2O2S/c10-8-2-1-6(3-12-8)4-15-5-7(11)9(13)14/h1-3,7H,4-5,11H2,(H,13,14)
InChIKeyAQKMDJKCKBQEPC-UHFFFAOYSA-N
XLogP1.38
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.72
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-amino-3-[(6-chloro-3-pyridinyl)methylsulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(6-chloro-3-pyridinyl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[(6-chloro-3-pyridinyl)methylsulfanyl]propanoic acid (CID 43440619) is 2-amino-3-[(6-chloro-3-pyridinyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[(6-chloro-3-pyridinyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[(6-chloro-3-pyridinyl)methylsulfanyl]propanoic acid is NC(CSCc1ccc(Cl)nc1)C(=O)O.
What is the InChIKey of 2-amino-3-[(6-chloro-3-pyridinyl)methylsulfanyl]propanoic acid?
The InChIKey is AQKMDJKCKBQEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2S/c10-8-2-1-6(3-12-8)4-15-5-7(11)9(13)14/h1-3,7H,4-5,11H2,(H,13,14).
What are the key properties of 2-amino-3-[(6-chloro-3-pyridinyl)methylsulfanyl]propanoic acid?
2-amino-3-[(6-chloro-3-pyridinyl)methylsulfanyl]propanoic acid has a molecular weight of 246.72 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(6-chloro-3-pyridinyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 43440619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).