oxolan-3-yl 2-amino-4-methylsulfonylbutanoate

C9H17NO5S — CID 63556669

IUPACoxolan-3-yl 2-amino-4-methylsulfonylbutanoate
SMILESCS(=O)(=O)CCC(N)C(=O)OC1CCOC1
InChIInChI=1S/C9H17NO5S/c1-16(12,13)5-3-8(10)9(11)15-7-2-4-14-6-7/h7-8H,2-6,10H2,1H3
InChIKeyRHLMFSPLZSVEIT-UHFFFAOYSA-N
MW251.30 g/mol
LogP-0.92
Rot. Bonds5

About oxolan-3-yl 2-amino-4-methylsulfonylbutanoate

oxolan-3-yl 2-amino-4-methylsulfonylbutanoate (PubChem CID 63556669) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is oxolan-3-yl 2-amino-4-methylsulfonylbutanoate.

Molecular Properties

Compound Nameoxolan-3-yl 2-amino-4-methylsulfonylbutanoate
PubChem CID63556669
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Nameoxolan-3-yl 2-amino-4-methylsulfonylbutanoate
SMILESCS(=O)(=O)CCC(N)C(=O)OC1CCOC1
InChIInChI=1S/C9H17NO5S/c1-16(12,13)5-3-8(10)9(11)15-7-2-4-14-6-7/h7-8H,2-6,10H2,1H3
InChIKeyRHLMFSPLZSVEIT-UHFFFAOYSA-N
XLogP-0.92
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 2-amino-4-methylsulfonylbutanoate?
The IUPAC name of oxolan-3-yl 2-amino-4-methylsulfonylbutanoate (CID 63556669) is oxolan-3-yl 2-amino-4-methylsulfonylbutanoate.
What is the SMILES notation for oxolan-3-yl 2-amino-4-methylsulfonylbutanoate?
The canonical SMILES for oxolan-3-yl 2-amino-4-methylsulfonylbutanoate is CS(=O)(=O)CCC(N)C(=O)OC1CCOC1.
What is the InChIKey of oxolan-3-yl 2-amino-4-methylsulfonylbutanoate?
The InChIKey is RHLMFSPLZSVEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-16(12,13)5-3-8(10)9(11)15-7-2-4-14-6-7/h7-8H,2-6,10H2,1H3.
What are the key properties of oxolan-3-yl 2-amino-4-methylsulfonylbutanoate?
oxolan-3-yl 2-amino-4-methylsulfonylbutanoate has a molecular weight of 251.30 g/mol, XLogP of -0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl 2-amino-4-methylsulfonylbutanoate is sourced from PubChem (CID 63556669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).