4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid

C10H17NO4S — CID 16778209

IUPAC4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid
SMILESCSCCC(NC(=O)C1CCCO1)C(=O)O
InChIInChI=1S/C10H17NO4S/c1-16-6-4-7(10(13)14)11-9(12)8-3-2-5-15-8/h7-8H,2-6H2,1H3,(H,11,12)(H,13,14)
InChIKeyCCOFHLDHKHXIEX-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.49
Rot. Bonds6

About 4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid

4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid (PubChem CID 16778209) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid
PubChem CID16778209
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid
SMILESCSCCC(NC(=O)C1CCCO1)C(=O)O
InChIInChI=1S/C10H17NO4S/c1-16-6-4-7(10(13)14)11-9(12)8-3-2-5-15-8/h7-8H,2-6H2,1H3,(H,11,12)(H,13,14)
InChIKeyCCOFHLDHKHXIEX-UHFFFAOYSA-N
XLogP0.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid (CID 16778209) is 4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid is CSCCC(NC(=O)C1CCCO1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid?
The InChIKey is CCOFHLDHKHXIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-16-6-4-7(10(13)14)11-9(12)8-3-2-5-15-8/h7-8H,2-6H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid?
4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid has a molecular weight of 247.32 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid is sourced from PubChem (CID 16778209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).