2-[3-(2-hydroxyphenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid

C16H21NO5S — CID 107141173

About 2-[3-(2-hydroxyphenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid

2-[3-(2-hydroxyphenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (PubChem CID 107141173) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-[3-(2-hydroxyphenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-(2-hydroxyphenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
• PubChem CID: 107141173
• Molecular Formula: C16H21NO5S
• Molecular Weight: 339.41 g/mol
• Exact Mass: 339.11
• IUPAC Name: 2-[3-(2-hydroxyphenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)N1CC(CC(=O)O)(Sc2ccccc2O)C1
• InChI: InChI=1S/C16H21NO5S/c1-15(2,3)22-14(21)17-9-16(10-17,8-13(19)20)23-12-7-5-4-6-11(12)18/h4-7,18H,8-10H2,1-3H3,(H,19,20)
• InChIKey: RELCIQXGWQTTNB-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.41
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxyphenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?

The IUPAC name of 2-[3-(2-hydroxyphenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (CID 107141173) is 2-[3-(2-hydroxyphenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.

What is the SMILES notation for 2-[3-(2-hydroxyphenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?

The canonical SMILES for 2-[3-(2-hydroxyphenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is CC(C)(C)OC(=O)N1CC(CC(=O)O)(Sc2ccccc2O)C1.

What is the InChIKey of 2-[3-(2-hydroxyphenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?

The InChIKey is RELCIQXGWQTTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-15(2,3)22-14(21)17-9-16(10-17,8-13(19)20)23-12-7-5-4-6-11(12)18/h4-7,18H,8-10H2,1-3H3,(H,19,20).

What are the key properties of 2-[3-(2-hydroxyphenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?

2-[3-(2-hydroxyphenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid has a molecular weight of 339.41 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-hydroxyphenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 107141173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).