2-(2-aminoprop-2-enylamino)-3-sulfanylpropanoic acid

C6H12N2O2S — CID 87319955

IUPAC2-(2-aminoprop-2-enylamino)-3-sulfanylpropanoic acid
SMILESC=C(N)CNC(CS)C(=O)O
InChIInChI=1S/C6H12N2O2S/c1-4(7)2-8-5(3-11)6(9)10/h5,8,11H,1-3,7H2,(H,9,10)
InChIKeyXLHDWTRFXMNZBY-UHFFFAOYSA-N
MW176.24 g/mol
LogP-0.57
Rot. Bonds5

About 2-(2-aminoprop-2-enylamino)-3-sulfanylpropanoic acid

2-(2-aminoprop-2-enylamino)-3-sulfanylpropanoic acid (PubChem CID 87319955) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-(2-aminoprop-2-enylamino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(2-aminoprop-2-enylamino)-3-sulfanylpropanoic acid
PubChem CID87319955
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC Name2-(2-aminoprop-2-enylamino)-3-sulfanylpropanoic acid
SMILESC=C(N)CNC(CS)C(=O)O
InChIInChI=1S/C6H12N2O2S/c1-4(7)2-8-5(3-11)6(9)10/h5,8,11H,1-3,7H2,(H,9,10)
InChIKeyXLHDWTRFXMNZBY-UHFFFAOYSA-N
XLogP-0.57
TPSA75.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-aminoprop-2-enylamino)-3-sulfanylpropanoic 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-(2-aminoprop-2-enylamino)-3-sulfanylpropanoic acid?
The IUPAC name of 2-(2-aminoprop-2-enylamino)-3-sulfanylpropanoic acid (CID 87319955) is 2-(2-aminoprop-2-enylamino)-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-(2-aminoprop-2-enylamino)-3-sulfanylpropanoic acid?
The canonical SMILES for 2-(2-aminoprop-2-enylamino)-3-sulfanylpropanoic acid is C=C(N)CNC(CS)C(=O)O.
What is the InChIKey of 2-(2-aminoprop-2-enylamino)-3-sulfanylpropanoic acid?
The InChIKey is XLHDWTRFXMNZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S/c1-4(7)2-8-5(3-11)6(9)10/h5,8,11H,1-3,7H2,(H,9,10).
What are the key properties of 2-(2-aminoprop-2-enylamino)-3-sulfanylpropanoic acid?
2-(2-aminoprop-2-enylamino)-3-sulfanylpropanoic acid has a molecular weight of 176.24 g/mol, XLogP of -0.57, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoprop-2-enylamino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 87319955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).