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

C10H17NO5S — CID 82821840

IUPAC3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCN(C(=O)C(C)(C)C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H17NO5S/c1-10(2,9(13)14)8(12)11(3)7-4-5-17(15,16)6-7/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyCZEGNWJPCFIPMQ-UHFFFAOYSA-N
MW263.31 g/mol
LogP-0.26
Rot. Bonds3

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 82821840) 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 CID82821840
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Name3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCN(C(=O)C(C)(C)C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H17NO5S/c1-10(2,9(13)14)8(12)11(3)7-4-5-17(15,16)6-7/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyCZEGNWJPCFIPMQ-UHFFFAOYSA-N
XLogP-0.26
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpropanamide
CID 61266565
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 61265369
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(4-methylphenyl)propanediamide
CID 108964735
N-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutanamide
CID 110755793
1-[(3R)-1,1-dioxothiolan-3-yl]-1,3,3-trimethylurea
CID 7282876
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate
CID 7059128
N-[4-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964784
2-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65265770
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-3-oxopropanamide
CID 108964719
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
N-(2-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964758

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 82821840) 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 CN(C(=O)C(C)(C)C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is CZEGNWJPCFIPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S/c1-10(2,9(13)14)8(12)11(3)7-4-5-17(15,16)6-7/h7H,4-6H2,1-3H3,(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 -0.26, 3 rotatable bonds, 1 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 82821840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).