2-[2-[1-(3-ethoxy-3-oxopropyl)sulfinylprop-1-en-2-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]acetic acid

C26H35N3O9S — CID 70623789

About 2-[2-[1-(3-ethoxy-3-oxopropyl)sulfinylprop-1-en-2-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]acetic acid

2-[2-[1-(3-ethoxy-3-oxopropyl)sulfinylprop-1-en-2-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]acetic acid (PubChem CID 70623789) has the molecular formula C26H35N3O9S and a molecular weight of 565.65 g/mol. Its IUPAC name is 2-[2-[1-(3-ethoxy-3-oxopropyl)sulfinylprop-1-en-2-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[1-(3-ethoxy-3-oxopropyl)sulfinylprop-1-en-2-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]acetic acid
• PubChem CID: 70623789
• Molecular Formula: C26H35N3O9S
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.21
• IUPAC Name: 2-[2-[1-(3-ethoxy-3-oxopropyl)sulfinylprop-1-en-2-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]acetic acid
• SMILES: CCOC(=O)CCS(=O)C=C(C)C1C(NC(=O)C(NC(=O)OC(C)(C)C)c2ccccc2)C(=O)N1CC(=O)O
• InChI: InChI=1S/C26H35N3O9S/c1-6-37-19(32)12-13-39(36)15-16(2)22-21(24(34)29(22)14-18(30)31)27-23(33)20(17-10-8-7-9-11-17)28-25(35)38-26(3,4)5/h7-11,15,20-22H,6,12-14H2,1-5H3,(H,27,33)(H,28,35)(H,30,31)
• InChIKey: BMJZCFMTCPRHIU-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 168.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(3-ethoxy-3-oxopropyl)sulfinylprop-1-en-2-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]acetic acid?

The IUPAC name of 2-[2-[1-(3-ethoxy-3-oxopropyl)sulfinylprop-1-en-2-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]acetic acid (CID 70623789) is 2-[2-[1-(3-ethoxy-3-oxopropyl)sulfinylprop-1-en-2-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]acetic acid.

What is the SMILES notation for 2-[2-[1-(3-ethoxy-3-oxopropyl)sulfinylprop-1-en-2-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]acetic acid?

The canonical SMILES for 2-[2-[1-(3-ethoxy-3-oxopropyl)sulfinylprop-1-en-2-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]acetic acid is CCOC(=O)CCS(=O)C=C(C)C1C(NC(=O)C(NC(=O)OC(C)(C)C)c2ccccc2)C(=O)N1CC(=O)O.

What is the InChIKey of 2-[2-[1-(3-ethoxy-3-oxopropyl)sulfinylprop-1-en-2-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]acetic acid?

The InChIKey is BMJZCFMTCPRHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O9S/c1-6-37-19(32)12-13-39(36)15-16(2)22-21(24(34)29(22)14-18(30)31)27-23(33)20(17-10-8-7-9-11-17)28-25(35)38-26(3,4)5/h7-11,15,20-22H,6,12-14H2,1-5H3,(H,27,33)(H,28,35)(H,30,31).

What are the key properties of 2-[2-[1-(3-ethoxy-3-oxopropyl)sulfinylprop-1-en-2-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]acetic acid?

2-[2-[1-(3-ethoxy-3-oxopropyl)sulfinylprop-1-en-2-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]acetic acid has a molecular weight of 565.65 g/mol, XLogP of 1.64, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(3-ethoxy-3-oxopropyl)sulfinylprop-1-en-2-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-4-oxoazetidin-1-yl]acetic acid is sourced from PubChem (CID 70623789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).