3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid

C8H15NO4S — CID 18801610

IUPAC3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO4S/c1-9(4-2-8(10)11)7-3-5-14(12,13)6-7/h7H,2-6H2,1H3,(H,10,11)
InChIKeyBCZCMHSRGXIZGY-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.42
Rot. Bonds4

About 3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid

3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid (PubChem CID 18801610) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
PubChem CID18801610
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO4S/c1-9(4-2-8(10)11)7-3-5-14(12,13)6-7/h7H,2-6H2,1H3,(H,10,11)
InChIKeyBCZCMHSRGXIZGY-UHFFFAOYSA-N
XLogP-0.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026291
3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid
CID 22686856
1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one
CID 109026751
3-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-ethylamino]propanoic acid
CID 61204866
5-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-5-oxopentanoic acid
CID 43648968
3-(N-(1,1-dioxothiolan-3-yl)anilino)propanoic acid
CID 60838391
N-(3-amino-3-sulfanylidenepropyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylpropanamide
CID 43648745
N-(2-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 51300755
N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026818
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid
CID 43648891
5-[(1,1-dioxothiolan-3-yl)-ethylamino]-5-oxopentanoic acid
CID 43399752
5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60662219

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid (CID 18801610) is 3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid is CN(CCC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid?
The InChIKey is BCZCMHSRGXIZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-9(4-2-8(10)11)7-3-5-14(12,13)6-7/h7H,2-6H2,1H3,(H,10,11).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid?
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid has a molecular weight of 221.28 g/mol, XLogP of -0.42, 4 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]propanoic acid is sourced from PubChem (CID 18801610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).