methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

C32H34N2O7S — CID 139927913

About methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (PubChem CID 139927913) has the molecular formula C32H34N2O7S and a molecular weight of 590.70 g/mol. Its IUPAC name is methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
• PubChem CID: 139927913
• Molecular Formula: C32H34N2O7S
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.21
• IUPAC Name: methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
• SMILES: CCOc1c(Nc2cccc(-c3ccc(C[C@](C)(NS(=O)(=O)c4c(C)cc(C)cc4C)C(=O)OC)cc3)c2)c(=O)c1=O
• InChI: InChI=1S/C32H34N2O7S/c1-7-41-29-26(27(35)28(29)36)33-25-10-8-9-24(17-25)23-13-11-22(12-14-23)18-32(5,31(37)40-6)34-42(38,39)30-20(3)15-19(2)16-21(30)4/h8-17,33-34H,7,18H2,1-6H3/t32-/m0/s1
• InChIKey: GLRUVIJZMYUUMO-YTTGMZPUSA-N
• XLogP: 4.47
• TPSA: 127.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?

The IUPAC name of methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (CID 139927913) is methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is CCOc1c(Nc2cccc(-c3ccc(C[C@](C)(NS(=O)(=O)c4c(C)cc(C)cc4C)C(=O)OC)cc3)c2)c(=O)c1=O.

What is the InChIKey of methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?

The InChIKey is GLRUVIJZMYUUMO-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H34N2O7S/c1-7-41-29-26(27(35)28(29)36)33-25-10-8-9-24(17-25)23-13-11-22(12-14-23)18-32(5,31(37)40-6)34-42(38,39)30-20(3)15-19(2)16-21(30)4/h8-17,33-34H,7,18H2,1-6H3/t32-/m0/s1.

What are the key properties of methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?

methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate has a molecular weight of 590.70 g/mol, XLogP of 4.47, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenyl]-2-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 139927913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).