2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid

C8H15NO5S — CID 2772249

IUPAC2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid
SMILESCCC(NC1CS(=O)(=O)CC1O)C(=O)O
InChIInChI=1S/C8H15NO5S/c1-2-5(8(11)12)9-6-3-15(13,14)4-7(6)10/h5-7,9-10H,2-4H2,1H3,(H,11,12)
InChIKeyBSZFUFJEQWHURV-UHFFFAOYSA-N
MW237.28 g/mol
LogP-1.40
Rot. Bonds4

About 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid

2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid (PubChem CID 2772249) has the molecular formula C8H15NO5S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid
PubChem CID2772249
Molecular FormulaC8H15NO5S
Molecular Weight237.28 g/mol
Exact Mass237.07
IUPAC Name2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid
SMILESCCC(NC1CS(=O)(=O)CC1O)C(=O)O
InChIInChI=1S/C8H15NO5S/c1-2-5(8(11)12)9-6-3-15(13,14)4-7(6)10/h5-7,9-10H,2-4H2,1H3,(H,11,12)
InChIKeyBSZFUFJEQWHURV-UHFFFAOYSA-N
XLogP-1.40
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid?
The IUPAC name of 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid (CID 2772249) is 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid.
What is the SMILES notation for 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid?
The canonical SMILES for 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid is CCC(NC1CS(=O)(=O)CC1O)C(=O)O.
What is the InChIKey of 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid?
The InChIKey is BSZFUFJEQWHURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO5S/c1-2-5(8(11)12)9-6-3-15(13,14)4-7(6)10/h5-7,9-10H,2-4H2,1H3,(H,11,12).
What are the key properties of 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid?
2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid has a molecular weight of 237.28 g/mol, XLogP of -1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid is sourced from PubChem (CID 2772249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).