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

C9H17NO4S — CID 20986140

IUPAC2-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoic acid
SMILESCCN(C1CCS(=O)(=O)C1)C(C)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-3-10(7(2)9(11)12)8-4-5-15(13,14)6-8/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyVPGOIDLRPFIHKT-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.03
Rot. Bonds4

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

2-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoic acid (PubChem CID 20986140) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoic acid
PubChem CID20986140
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoic acid
SMILESCCN(C1CCS(=O)(=O)C1)C(C)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-3-10(7(2)9(11)12)8-4-5-15(13,14)6-8/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyVPGOIDLRPFIHKT-UHFFFAOYSA-N
XLogP-0.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid
CID 22680620
2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 20985922
2-[(1,1-dioxothiolan-3-yl)-ethylsulfamoyl]propanoic acid
CID 61454198
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid
CID 43648891
2-[(1,1-dioxothiolan-3-yl)-[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]acetic acid
CID 60839549
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 78973243
methyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propanoylamino]propanoate
CID 39884728
1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea
CID 108989786
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,3,3-tetrafluoropropanamide
CID 103732386
2-amino-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylpentanamide
CID 43648743
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-propylpropanamide
CID 86977043
2-amino-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylpentanamide;hydrochloride
CID 119670187

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoic acid (CID 20986140) is 2-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoic acid is CCN(C1CCS(=O)(=O)C1)C(C)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoic acid?
The InChIKey is VPGOIDLRPFIHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-3-10(7(2)9(11)12)8-4-5-15(13,14)6-8/h7-8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoic acid?
2-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoic acid has a molecular weight of 235.30 g/mol, XLogP of -0.03, 4 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)-ethylamino]propanoic acid is sourced from PubChem (CID 20986140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).