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

C8H15NO4S — CID 20985922

IUPAC2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO4S/c1-6(8(10)11)9(2)7-3-4-14(12,13)5-7/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyVISONJKVLQAQGR-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.42
Rot. Bonds3

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

2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid (PubChem CID 20985922) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
PubChem CID20985922
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO4S/c1-6(8(10)11)9(2)7-3-4-14(12,13)5-7/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyVISONJKVLQAQGR-UHFFFAOYSA-N
XLogP-0.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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

2-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoic acid
CID 20986140
tert-butyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoate
CID 64689345
2-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid
CID 22680620
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid
CID 43648891
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 78971907
(2S)-2-[cyclopentyl(methyl)amino]propanoic acid;hydrochloride
CID 69352302
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
3-[(1,1-dioxothiolan-3-yl)-methylamino]butanehydrazide
CID 63574276
5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]furan-2-carboxylic acid
CID 20990725
3-N-(1,1-dioxothiolan-3-yl)-3-N,2-dimethylbutane-1,3-diamine
CID 79408822
N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbutanamide
CID 3450541
1-[(3R)-1,1-dioxothiolan-3-yl]-1,3,3-trimethylurea
CID 7282876

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid (CID 20985922) is 2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid is CC(C(=O)O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid?
The InChIKey is VISONJKVLQAQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-6(8(10)11)9(2)7-3-4-14(12,13)5-7/h6-7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid?
2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid has a molecular weight of 221.28 g/mol, XLogP of -0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid is sourced from PubChem (CID 20985922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).