3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid

C9H15NO5S — CID 104517400

IUPAC3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C9H15NO5S/c11-8(12)4-5-10-9(13)7-3-1-2-6-16(7,14)15/h7H,1-6H2,(H,10,13)(H,11,12)
InChIKeyWPOXEEZZAXPBQD-UHFFFAOYSA-N
MW249.29 g/mol
LogP-0.46
Rot. Bonds4

About 3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid

3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid (PubChem CID 104517400) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid
PubChem CID104517400
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C9H15NO5S/c11-8(12)4-5-10-9(13)7-3-1-2-6-16(7,14)15/h7H,1-6H2,(H,10,13)(H,11,12)
InChIKeyWPOXEEZZAXPBQD-UHFFFAOYSA-N
XLogP-0.46
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloropropyl)-1,1-dioxothiane-2-carboxamide
CID 104520193
N-(4-hydroxybutyl)-1,1-dioxothiane-2-carboxamide
CID 106843204
N-(3-cyanopropyl)-1,1-dioxothiane-2-carboxamide
CID 104519274
1,1-dioxo-N-(3-sulfamoylpropyl)thiane-2-carboxamide
CID 104521843
2-[1-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]cyclobutyl]acetic acid
CID 104517767
4-[2-[(1,1-dioxothiane-2-carbonyl)amino]ethyl]benzoic acid
CID 120512996
N-(2-amino-2-methylpropyl)-1,1-dioxothiane-2-carboxamide
CID 104520827
N-(5-hydroxy-4-methylpentyl)-1,1-dioxothiane-2-carboxamide
CID 104920511
1,1-dioxo-N-(2-piperazin-1-ylethyl)thiane-2-carboxamide
CID 104517894
N-(2,2-difluoro-3-hydroxypropyl)-1,1-dioxothiane-2-carboxamide
CID 104921175
N-[2-(4-aminophenyl)ethyl]-1,1-dioxothiane-2-carboxamide
CID 104517302
1,1-dioxo-N-(3-piperazin-1-ylpropyl)thiane-2-carboxamide
CID 104517900

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid (CID 104517400) is 3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid is O=C(O)CCNC(=O)C1CCCCS1(=O)=O.
What is the InChIKey of 3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid?
The InChIKey is WPOXEEZZAXPBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c11-8(12)4-5-10-9(13)7-3-1-2-6-16(7,14)15/h7H,1-6H2,(H,10,13)(H,11,12).
What are the key properties of 3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid?
3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid has a molecular weight of 249.29 g/mol, XLogP of -0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiane-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 104517400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).