3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid

C7H12N2O4S — CID 43091316

IUPAC3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCNC(=O)NC(=O)CSCCC(=O)O
InChIInChI=1S/C7H12N2O4S/c1-8-7(13)9-5(10)4-14-3-2-6(11)12/h2-4H2,1H3,(H,11,12)(H2,8,9,10,13)
InChIKeyNKWCVXQFDHFBQE-UHFFFAOYSA-N
MW220.25 g/mol
LogP-0.35
Rot. Bonds5

About 3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid

3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43091316) has the molecular formula C7H12N2O4S and a molecular weight of 220.25 g/mol. Its IUPAC name is 3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43091316
Molecular FormulaC7H12N2O4S
Molecular Weight220.25 g/mol
Exact Mass220.05
IUPAC Name3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCNC(=O)NC(=O)CSCCC(=O)O
InChIInChI=1S/C7H12N2O4S/c1-8-7(13)9-5(10)4-14-3-2-6(11)12/h2-4H2,1H3,(H,11,12)(H2,8,9,10,13)
InChIKeyNKWCVXQFDHFBQE-UHFFFAOYSA-N
XLogP-0.35
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(methylcarbamoylamino)-2-oxoethyl]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 3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid (CID 43091316) is 3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid is CNC(=O)NC(=O)CSCCC(=O)O.
What is the InChIKey of 3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is NKWCVXQFDHFBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4S/c1-8-7(13)9-5(10)4-14-3-2-6(11)12/h2-4H2,1H3,(H,11,12)(H2,8,9,10,13).
What are the key properties of 3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid?
3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 220.25 g/mol, XLogP of -0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43091316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).