2-[3-(1-ethylsulfanylpropan-2-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid

C15H28N2O4S — CID 107143164

About 2-[3-(1-ethylsulfanylpropan-2-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid

2-[3-(1-ethylsulfanylpropan-2-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (PubChem CID 107143164) has the molecular formula C15H28N2O4S and a molecular weight of 332.47 g/mol. Its IUPAC name is 2-[3-(1-ethylsulfanylpropan-2-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-(1-ethylsulfanylpropan-2-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
• PubChem CID: 107143164
• Molecular Formula: C15H28N2O4S
• Molecular Weight: 332.47 g/mol
• Exact Mass: 332.18
• IUPAC Name: 2-[3-(1-ethylsulfanylpropan-2-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
• SMILES: CCSCC(C)NC1(CC(=O)O)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C15H28N2O4S/c1-6-22-8-11(2)16-15(7-12(18)19)9-17(10-15)13(20)21-14(3,4)5/h11,16H,6-10H2,1-5H3,(H,18,19)
• InChIKey: CTTQPFIFERWGMT-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.47
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-(1-ethylsulfanylpropan-2-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (CID 107143164) is 2-[3-(1-ethylsulfanylpropan-2-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[3-(1-ethylsulfanylpropan-2-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is CCSCC(C)NC1(CC(=O)O)CN(C(=O)OC(C)(C)C)C1.

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

The InChIKey is CTTQPFIFERWGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4S/c1-6-22-8-11(2)16-15(7-12(18)19)9-17(10-15)13(20)21-14(3,4)5/h11,16H,6-10H2,1-5H3,(H,18,19).

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

2-[3-(1-ethylsulfanylpropan-2-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid has a molecular weight of 332.47 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1-ethylsulfanylpropan-2-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 107143164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).