3-[[3-(2-amino-2-sulfanylideneethyl)benzoyl]-methylamino]propanoic acid

C13H16N2O3S — CID 82178968

IUPAC3-[[3-(2-amino-2-sulfanylideneethyl)benzoyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1cccc(CC(N)=S)c1
InChIInChI=1S/C13H16N2O3S/c1-15(6-5-12(16)17)13(18)10-4-2-3-9(7-10)8-11(14)19/h2-4,7H,5-6,8H2,1H3,(H2,14,19)(H,16,17)
InChIKeyZLVLXLNBAFJKMY-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.06
Rot. Bonds6

About 3-[[3-(2-amino-2-sulfanylideneethyl)benzoyl]-methylamino]propanoic acid

3-[[3-(2-amino-2-sulfanylideneethyl)benzoyl]-methylamino]propanoic acid (PubChem CID 82178968) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-[[3-(2-amino-2-sulfanylideneethyl)benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(2-amino-2-sulfanylideneethyl)benzoyl]-methylamino]propanoic acid
PubChem CID82178968
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-[[3-(2-amino-2-sulfanylideneethyl)benzoyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1cccc(CC(N)=S)c1
InChIInChI=1S/C13H16N2O3S/c1-15(6-5-12(16)17)13(18)10-4-2-3-9(7-10)8-11(14)19/h2-4,7H,5-6,8H2,1H3,(H2,14,19)(H,16,17)
InChIKeyZLVLXLNBAFJKMY-UHFFFAOYSA-N
XLogP1.06
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[3-(2-amino-2-sulfanylideneethyl)benzoyl]-methylamino]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

Related Compounds

3-(2-amino-2-sulfanylideneethyl)-N,N-dimethylbenzamide
CID 82179287
3-[(3-bromobenzoyl)-methylamino]propanoic acid
CID 60989178
3-(2-amino-2-sulfanylideneethyl)-N-cyclohexyl-N-methylbenzamide
CID 82179274
3-[methyl-[3-(2H-tetrazol-5-yl)benzoyl]amino]propanoic acid
CID 60989086
3-(aminomethyl)-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 63695114
3-[methyl(2-phenylethyl)carbamoyl]benzoic acid
CID 65487165
N-butyl-3-carbamothioyl-N-methylbenzamide
CID 24696924
3-(2-amino-2-sulfanylideneethyl)-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 82178970
3-[(4-ethylbenzoyl)-methylamino]propanoic acid
CID 60989059
3-(bromomethyl)-N-(2-hydroxyethyl)-N-methylbenzamide
CID 82110320
3-carbamothioyl-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107199741
3-carbamothioyl-N-methyl-N-(3-methylbutyl)benzamide
CID 61429310

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-amino-2-sulfanylideneethyl)benzoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[3-(2-amino-2-sulfanylideneethyl)benzoyl]-methylamino]propanoic acid (CID 82178968) is 3-[[3-(2-amino-2-sulfanylideneethyl)benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-(2-amino-2-sulfanylideneethyl)benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[3-(2-amino-2-sulfanylideneethyl)benzoyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)c1cccc(CC(N)=S)c1.
What is the InChIKey of 3-[[3-(2-amino-2-sulfanylideneethyl)benzoyl]-methylamino]propanoic acid?
The InChIKey is ZLVLXLNBAFJKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-15(6-5-12(16)17)13(18)10-4-2-3-9(7-10)8-11(14)19/h2-4,7H,5-6,8H2,1H3,(H2,14,19)(H,16,17).
What are the key properties of 3-[[3-(2-amino-2-sulfanylideneethyl)benzoyl]-methylamino]propanoic acid?
3-[[3-(2-amino-2-sulfanylideneethyl)benzoyl]-methylamino]propanoic acid has a molecular weight of 280.35 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-amino-2-sulfanylideneethyl)benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 82178968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).