2-(2-carboxy-2-formamidoethyl)sulfanylbutanoic acid

C8H13NO5S — CID 64663169

IUPAC2-(2-carboxy-2-formamidoethyl)sulfanylbutanoic acid
SMILESCCC(SCC(NC=O)C(=O)O)C(=O)O
InChIInChI=1S/C8H13NO5S/c1-2-6(8(13)14)15-3-5(7(11)12)9-4-10/h4-6H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)
InChIKeyUYIOZXHZXQMYIY-UHFFFAOYSA-N
MW235.26 g/mol
LogP-0.22
Rot. Bonds8

About 2-(2-carboxy-2-formamidoethyl)sulfanylbutanoic acid

2-(2-carboxy-2-formamidoethyl)sulfanylbutanoic acid (PubChem CID 64663169) has the molecular formula C8H13NO5S and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-(2-carboxy-2-formamidoethyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(2-carboxy-2-formamidoethyl)sulfanylbutanoic acid
PubChem CID64663169
Molecular FormulaC8H13NO5S
Molecular Weight235.26 g/mol
Exact Mass235.05
IUPAC Name2-(2-carboxy-2-formamidoethyl)sulfanylbutanoic acid
SMILESCCC(SCC(NC=O)C(=O)O)C(=O)O
InChIInChI=1S/C8H13NO5S/c1-2-6(8(13)14)15-3-5(7(11)12)9-4-10/h4-6H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)
InChIKeyUYIOZXHZXQMYIY-UHFFFAOYSA-N
XLogP-0.22
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-carboxy-2-formamidoethyl)sulfanylbutanoic 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-carboxy-2-formamidoethyl)sulfanylbutanoic acid?
The IUPAC name of 2-(2-carboxy-2-formamidoethyl)sulfanylbutanoic acid (CID 64663169) is 2-(2-carboxy-2-formamidoethyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(2-carboxy-2-formamidoethyl)sulfanylbutanoic acid?
The canonical SMILES for 2-(2-carboxy-2-formamidoethyl)sulfanylbutanoic acid is CCC(SCC(NC=O)C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-carboxy-2-formamidoethyl)sulfanylbutanoic acid?
The InChIKey is UYIOZXHZXQMYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5S/c1-2-6(8(13)14)15-3-5(7(11)12)9-4-10/h4-6H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14).
What are the key properties of 2-(2-carboxy-2-formamidoethyl)sulfanylbutanoic acid?
2-(2-carboxy-2-formamidoethyl)sulfanylbutanoic acid has a molecular weight of 235.26 g/mol, XLogP of -0.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxy-2-formamidoethyl)sulfanylbutanoic acid is sourced from PubChem (CID 64663169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).