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

C7H13NO4S — CID 3098775

IUPAC3-[(1,1-dioxothiolan-3-yl)amino]propanoic acid
SMILESO=C(O)CCNC1CCS(=O)(=O)C1
InChIInChI=1S/C7H13NO4S/c9-7(10)1-3-8-6-2-4-13(11,12)5-6/h6,8H,1-5H2,(H,9,10)
InChIKeyIKVXZBQFTASZSZ-UHFFFAOYSA-N
MW207.25 g/mol
LogP-0.76
Rot. Bonds4

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

3-[(1,1-dioxothiolan-3-yl)amino]propanoic acid (PubChem CID 3098775) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)amino]propanoic acid
PubChem CID3098775
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name3-[(1,1-dioxothiolan-3-yl)amino]propanoic acid
SMILESO=C(O)CCNC1CCS(=O)(=O)C1
InChIInChI=1S/C7H13NO4S/c9-7(10)1-3-8-6-2-4-13(11,12)5-6/h6,8H,1-5H2,(H,9,10)
InChIKeyIKVXZBQFTASZSZ-UHFFFAOYSA-N
XLogP-0.76
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)amino]propanoic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)amino]propanoic acid (CID 3098775) is 3-[(1,1-dioxothiolan-3-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)amino]propanoic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)amino]propanoic acid is O=C(O)CCNC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)amino]propanoic acid?
The InChIKey is IKVXZBQFTASZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c9-7(10)1-3-8-6-2-4-13(11,12)5-6/h6,8H,1-5H2,(H,9,10).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)amino]propanoic acid?
3-[(1,1-dioxothiolan-3-yl)amino]propanoic acid has a molecular weight of 207.25 g/mol, XLogP of -0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)amino]propanoic acid is sourced from PubChem (CID 3098775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).