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

C10H17NO5S — CID 82821582

IUPAC3-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H17NO5S/c1-10(2,9(13)14)8(12)11-5-7-3-4-17(15,16)6-7/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyWJIATNHSOYPCAN-UHFFFAOYSA-N
MW263.31 g/mol
LogP-0.35
Rot. Bonds4

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

3-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 82821582) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID82821582
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Name3-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H17NO5S/c1-10(2,9(13)14)8(12)11-5-7-3-4-17(15,16)6-7/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyWJIATNHSOYPCAN-UHFFFAOYSA-N
XLogP-0.35
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid
CID 55039191
2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutanamide
CID 114290613
(2S)-2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3,3-dimethylbutanamide
CID 61158739
2-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]-2-ethylbutanamide
CID 62132151
2,2-dimethyl-3-[(4-methylcyclohexyl)methylamino]-3-oxopropanoic acid
CID 82820923
2-(4-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropanamide
CID 80554939
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114897762
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(methylamino)acetamide
CID 61058518
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide
CID 61058403
(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
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid (CID 82821582) is 3-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is WJIATNHSOYPCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S/c1-10(2,9(13)14)8(12)11-5-7-3-4-17(15,16)6-7/h7H,3-6H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid?
3-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 263.31 g/mol, XLogP of -0.35, 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]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 82821582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).