4-[[(3R)-1,1-dioxothiolan-3-yl]amino]butanoic acid

C8H15NO4S — CID 7058947

IUPAC4-[[(3R)-1,1-dioxothiolan-3-yl]amino]butanoic acid
SMILESO=C(O)CCCN[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO4S/c10-8(11)2-1-4-9-7-3-5-14(12,13)6-7/h7,9H,1-6H2,(H,10,11)/t7-/m1/s1
InChIKeyLOYVVYSXUYAYIB-SSDOTTSWSA-N
MW221.28 g/mol
LogP-0.37
Rot. Bonds5

About 4-[[(3R)-1,1-dioxothiolan-3-yl]amino]butanoic acid

4-[[(3R)-1,1-dioxothiolan-3-yl]amino]butanoic acid (PubChem CID 7058947) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 4-[[(3R)-1,1-dioxothiolan-3-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(3R)-1,1-dioxothiolan-3-yl]amino]butanoic acid
PubChem CID7058947
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name4-[[(3R)-1,1-dioxothiolan-3-yl]amino]butanoic acid
SMILESO=C(O)CCCN[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO4S/c10-8(11)2-1-4-9-7-3-5-14(12,13)6-7/h7,9H,1-6H2,(H,10,11)/t7-/m1/s1
InChIKeyLOYVVYSXUYAYIB-SSDOTTSWSA-N
XLogP-0.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1,1-dioxothiolan-3-yl]amino]butanoic acid?
The IUPAC name of 4-[[(3R)-1,1-dioxothiolan-3-yl]amino]butanoic acid (CID 7058947) is 4-[[(3R)-1,1-dioxothiolan-3-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[(3R)-1,1-dioxothiolan-3-yl]amino]butanoic acid?
The canonical SMILES for 4-[[(3R)-1,1-dioxothiolan-3-yl]amino]butanoic acid is O=C(O)CCCN[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 4-[[(3R)-1,1-dioxothiolan-3-yl]amino]butanoic acid?
The InChIKey is LOYVVYSXUYAYIB-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H15NO4S/c10-8(11)2-1-4-9-7-3-5-14(12,13)6-7/h7,9H,1-6H2,(H,10,11)/t7-/m1/s1.
What are the key properties of 4-[[(3R)-1,1-dioxothiolan-3-yl]amino]butanoic acid?
4-[[(3R)-1,1-dioxothiolan-3-yl]amino]butanoic acid has a molecular weight of 221.28 g/mol, XLogP of -0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1,1-dioxothiolan-3-yl]amino]butanoic acid is sourced from PubChem (CID 7058947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).