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

C13H21NO6S — CID 107141106

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

2-[3-(2-methoxy-2-oxoethyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (PubChem CID 107141106) has the molecular formula C13H21NO6S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[3-(2-methoxy-2-oxoethyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-(2-methoxy-2-oxoethyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
• PubChem CID: 107141106
• Molecular Formula: C13H21NO6S
• Molecular Weight: 319.38 g/mol
• Exact Mass: 319.11
• IUPAC Name: 2-[3-(2-methoxy-2-oxoethyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
• SMILES: COC(=O)CSC1(CC(=O)O)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C13H21NO6S/c1-12(2,3)20-11(18)14-7-13(8-14,5-9(15)16)21-6-10(17)19-4/h5-8H2,1-4H3,(H,15,16)
• InChIKey: FZBXQDDJJPEXAL-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.38
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-(2-methoxy-2-oxoethyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (CID 107141106) is 2-[3-(2-methoxy-2-oxoethyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[3-(2-methoxy-2-oxoethyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is COC(=O)CSC1(CC(=O)O)CN(C(=O)OC(C)(C)C)C1.

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

The InChIKey is FZBXQDDJJPEXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6S/c1-12(2,3)20-11(18)14-7-13(8-14,5-9(15)16)21-6-10(17)19-4/h5-8H2,1-4H3,(H,15,16).

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

2-[3-(2-methoxy-2-oxoethyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid has a molecular weight of 319.38 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-methoxy-2-oxoethyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 107141106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).