3-(cyclobutylamino)-2-(1,1-dioxothian-4-yl)propanoic acid

C12H21NO4S — CID 117239504

IUPAC3-(cyclobutylamino)-2-(1,1-dioxothian-4-yl)propanoic acid
SMILESO=C(O)C(CNC1CCC1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H21NO4S/c14-12(15)11(8-13-10-2-1-3-10)9-4-6-18(16,17)7-5-9/h9-11,13H,1-8H2,(H,14,15)
InChIKeyHFIMSTBMQARIBH-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.65
Rot. Bonds5

About 3-(cyclobutylamino)-2-(1,1-dioxothian-4-yl)propanoic acid

3-(cyclobutylamino)-2-(1,1-dioxothian-4-yl)propanoic acid (PubChem CID 117239504) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-(cyclobutylamino)-2-(1,1-dioxothian-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(cyclobutylamino)-2-(1,1-dioxothian-4-yl)propanoic acid
PubChem CID117239504
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name3-(cyclobutylamino)-2-(1,1-dioxothian-4-yl)propanoic acid
SMILESO=C(O)C(CNC1CCC1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H21NO4S/c14-12(15)11(8-13-10-2-1-3-10)9-4-6-18(16,17)7-5-9/h9-11,13H,1-8H2,(H,14,15)
InChIKeyHFIMSTBMQARIBH-UHFFFAOYSA-N
XLogP0.65
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylamino)-2-(1,1-dioxothian-4-yl)propanoic acid?
The IUPAC name of 3-(cyclobutylamino)-2-(1,1-dioxothian-4-yl)propanoic acid (CID 117239504) is 3-(cyclobutylamino)-2-(1,1-dioxothian-4-yl)propanoic acid.
What is the SMILES notation for 3-(cyclobutylamino)-2-(1,1-dioxothian-4-yl)propanoic acid?
The canonical SMILES for 3-(cyclobutylamino)-2-(1,1-dioxothian-4-yl)propanoic acid is O=C(O)C(CNC1CCC1)C1CCS(=O)(=O)CC1.
What is the InChIKey of 3-(cyclobutylamino)-2-(1,1-dioxothian-4-yl)propanoic acid?
The InChIKey is HFIMSTBMQARIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c14-12(15)11(8-13-10-2-1-3-10)9-4-6-18(16,17)7-5-9/h9-11,13H,1-8H2,(H,14,15).
What are the key properties of 3-(cyclobutylamino)-2-(1,1-dioxothian-4-yl)propanoic acid?
3-(cyclobutylamino)-2-(1,1-dioxothian-4-yl)propanoic acid has a molecular weight of 275.37 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylamino)-2-(1,1-dioxothian-4-yl)propanoic acid is sourced from PubChem (CID 117239504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).