3-[(2-acetamido-2-carboxyethyl)sulfanylmethyl]-4-oxopentanoic acid

C11H17NO6S — CID 22467017

IUPAC3-[(2-acetamido-2-carboxyethyl)sulfanylmethyl]-4-oxopentanoic acid
SMILESCC(=O)NC(CSCC(CC(=O)O)C(C)=O)C(=O)O
InChIInChI=1S/C11H17NO6S/c1-6(13)8(3-10(15)16)4-19-5-9(11(17)18)12-7(2)14/h8-9H,3-5H2,1-2H3,(H,12,14)(H,15,16)(H,17,18)
InChIKeyHTFAIUBWBQYZAB-UHFFFAOYSA-N
MW291.32 g/mol
LogP-0.01
Rot. Bonds9

About 3-[(2-acetamido-2-carboxyethyl)sulfanylmethyl]-4-oxopentanoic acid

3-[(2-acetamido-2-carboxyethyl)sulfanylmethyl]-4-oxopentanoic acid (PubChem CID 22467017) has the molecular formula C11H17NO6S and a molecular weight of 291.32 g/mol. Its IUPAC name is 3-[(2-acetamido-2-carboxyethyl)sulfanylmethyl]-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[(2-acetamido-2-carboxyethyl)sulfanylmethyl]-4-oxopentanoic acid
PubChem CID22467017
Molecular FormulaC11H17NO6S
Molecular Weight291.32 g/mol
Exact Mass291.08
IUPAC Name3-[(2-acetamido-2-carboxyethyl)sulfanylmethyl]-4-oxopentanoic acid
SMILESCC(=O)NC(CSCC(CC(=O)O)C(C)=O)C(=O)O
InChIInChI=1S/C11H17NO6S/c1-6(13)8(3-10(15)16)4-19-5-9(11(17)18)12-7(2)14/h8-9H,3-5H2,1-2H3,(H,12,14)(H,15,16)(H,17,18)
InChIKeyHTFAIUBWBQYZAB-UHFFFAOYSA-N
XLogP-0.01
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(2-acetamido-2-carboxyethyl)sulfanylmethyl]-4-oxopentanoic 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 3-[(2-acetamido-2-carboxyethyl)sulfanylmethyl]-4-oxopentanoic acid?
The IUPAC name of 3-[(2-acetamido-2-carboxyethyl)sulfanylmethyl]-4-oxopentanoic acid (CID 22467017) is 3-[(2-acetamido-2-carboxyethyl)sulfanylmethyl]-4-oxopentanoic acid.
What is the SMILES notation for 3-[(2-acetamido-2-carboxyethyl)sulfanylmethyl]-4-oxopentanoic acid?
The canonical SMILES for 3-[(2-acetamido-2-carboxyethyl)sulfanylmethyl]-4-oxopentanoic acid is CC(=O)NC(CSCC(CC(=O)O)C(C)=O)C(=O)O.
What is the InChIKey of 3-[(2-acetamido-2-carboxyethyl)sulfanylmethyl]-4-oxopentanoic acid?
The InChIKey is HTFAIUBWBQYZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO6S/c1-6(13)8(3-10(15)16)4-19-5-9(11(17)18)12-7(2)14/h8-9H,3-5H2,1-2H3,(H,12,14)(H,15,16)(H,17,18).
What are the key properties of 3-[(2-acetamido-2-carboxyethyl)sulfanylmethyl]-4-oxopentanoic acid?
3-[(2-acetamido-2-carboxyethyl)sulfanylmethyl]-4-oxopentanoic acid has a molecular weight of 291.32 g/mol, XLogP of -0.01, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-acetamido-2-carboxyethyl)sulfanylmethyl]-4-oxopentanoic acid is sourced from PubChem (CID 22467017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).