2-[[N-(carboxymethyl)-C-methylsulfanylcarbonimidoyl]amino]acetic acid

C6H10N2O4S — CID 141352425

IUPAC2-[[N-(carboxymethyl)-C-methylsulfanylcarbonimidoyl]amino]acetic acid
SMILESCS/C(=N\CC(=O)O)NCC(=O)O
InChIInChI=1S/C6H10N2O4S/c1-13-6(7-2-4(9)10)8-3-5(11)12/h2-3H2,1H3,(H,7,8)(H,9,10)(H,11,12)
InChIKeyAESSDJGYXRWZFE-UHFFFAOYSA-N
MW206.22 g/mol
LogP-0.54
Rot. Bonds4

About 2-[[N-(carboxymethyl)-C-methylsulfanylcarbonimidoyl]amino]acetic acid

2-[[N-(carboxymethyl)-C-methylsulfanylcarbonimidoyl]amino]acetic acid (PubChem CID 141352425) has the molecular formula C6H10N2O4S and a molecular weight of 206.22 g/mol. Its IUPAC name is 2-[[N-(carboxymethyl)-C-methylsulfanylcarbonimidoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[N-(carboxymethyl)-C-methylsulfanylcarbonimidoyl]amino]acetic acid
PubChem CID141352425
Molecular FormulaC6H10N2O4S
Molecular Weight206.22 g/mol
Exact Mass206.04
IUPAC Name2-[[N-(carboxymethyl)-C-methylsulfanylcarbonimidoyl]amino]acetic acid
SMILESCS/C(=N\CC(=O)O)NCC(=O)O
InChIInChI=1S/C6H10N2O4S/c1-13-6(7-2-4(9)10)8-3-5(11)12/h2-3H2,1H3,(H,7,8)(H,9,10)(H,11,12)
InChIKeyAESSDJGYXRWZFE-UHFFFAOYSA-N
XLogP-0.54
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[N-(carboxymethyl)-C-methylsulfanylcarbonimidoyl]amino]acetic 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-[[N-(carboxymethyl)-C-methylsulfanylcarbonimidoyl]amino]acetic acid?
The IUPAC name of 2-[[N-(carboxymethyl)-C-methylsulfanylcarbonimidoyl]amino]acetic acid (CID 141352425) is 2-[[N-(carboxymethyl)-C-methylsulfanylcarbonimidoyl]amino]acetic acid.
What is the SMILES notation for 2-[[N-(carboxymethyl)-C-methylsulfanylcarbonimidoyl]amino]acetic acid?
The canonical SMILES for 2-[[N-(carboxymethyl)-C-methylsulfanylcarbonimidoyl]amino]acetic acid is CS/C(=N\CC(=O)O)NCC(=O)O.
What is the InChIKey of 2-[[N-(carboxymethyl)-C-methylsulfanylcarbonimidoyl]amino]acetic acid?
The InChIKey is AESSDJGYXRWZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O4S/c1-13-6(7-2-4(9)10)8-3-5(11)12/h2-3H2,1H3,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-[[N-(carboxymethyl)-C-methylsulfanylcarbonimidoyl]amino]acetic acid?
2-[[N-(carboxymethyl)-C-methylsulfanylcarbonimidoyl]amino]acetic acid has a molecular weight of 206.22 g/mol, XLogP of -0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(carboxymethyl)-C-methylsulfanylcarbonimidoyl]amino]acetic acid is sourced from PubChem (CID 141352425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).