(2S)-2-azaniumyl-3-chloropropanoate

C3H6ClNO2 — CID 5287866

IUPAC(2S)-2-azaniumyl-3-chloropropanoate
SMILES[NH3+][C@H](CCl)C(=O)[O-]
InChIInChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1
InChIKeyASBJGPTTYPEMLP-UWTATZPHSA-N
MW123.54 g/mol
LogP-2.41
Rot. Bonds2

About (2S)-2-azaniumyl-3-chloropropanoate

(2S)-2-azaniumyl-3-chloropropanoate (PubChem CID 5287866) has the molecular formula C3H6ClNO2 and a molecular weight of 123.54 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-chloropropanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-chloropropanoate
PubChem CID5287866
Molecular FormulaC3H6ClNO2
Molecular Weight123.54 g/mol
Exact Mass123.01
IUPAC Name(2S)-2-azaniumyl-3-chloropropanoate
SMILES[NH3+][C@H](CCl)C(=O)[O-]
InChIInChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1
InChIKeyASBJGPTTYPEMLP-UWTATZPHSA-N
XLogP-2.41
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.54
LogP ≤ 5-2.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-azaniumyl-3-chloropropanoate 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 (2S)-2-azaniumyl-3-chloropropanoate?
The IUPAC name of (2S)-2-azaniumyl-3-chloropropanoate (CID 5287866) is (2S)-2-azaniumyl-3-chloropropanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-chloropropanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-chloropropanoate is [NH3+][C@H](CCl)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-chloropropanoate?
The InChIKey is ASBJGPTTYPEMLP-UWTATZPHSA-N. The full InChI is InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1.
What are the key properties of (2S)-2-azaniumyl-3-chloropropanoate?
(2S)-2-azaniumyl-3-chloropropanoate has a molecular weight of 123.54 g/mol, XLogP of -2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-chloropropanoate is sourced from PubChem (CID 5287866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).