3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid

C9H15NO5S — CID 114897762

IUPAC3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H15NO5S/c1-6(9(12)13)8(11)10-4-7-2-3-16(14,15)5-7/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyGZZUVGHNJMIMAD-UHFFFAOYSA-N
MW249.29 g/mol
LogP-0.74
Rot. Bonds4

About 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid

3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 114897762) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
PubChem CID114897762
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H15NO5S/c1-6(9(12)13)8(11)10-4-7-2-3-16(14,15)5-7/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyGZZUVGHNJMIMAD-UHFFFAOYSA-N
XLogP-0.74
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic 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

(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 107904735
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide
CID 61058403
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylpentanamide
CID 54915645
(2S)-2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3,3-dimethylbutanamide
CID 61158739
(2S,3R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966175
5-[(1,1-dioxothiolan-3-yl)methylamino]-3-methyl-5-oxopentanoic acid
CID 62966304
5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid
CID 104686590
N-[(1,1-dioxothiolan-3-yl)methyl]-2-piperazin-1-ylpropanamide
CID 62131979
2-carbamothioyl-N-[(1,1-dioxothiolan-3-yl)methyl]butanamide
CID 62131441
(2R)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-pyrazol-1-ylpropanamide
CID 94037886
3-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821582

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid (CID 114897762) is 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is GZZUVGHNJMIMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-6(9(12)13)8(11)10-4-7-2-3-16(14,15)5-7/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid?
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 249.29 g/mol, XLogP of -0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114897762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).