3-methoxy-2-methyl-4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]benzoic acid

C28H38N2O8 — CID 151924096

About 3-methoxy-2-methyl-4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]benzoic acid

3-methoxy-2-methyl-4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]benzoic acid (PubChem CID 151924096) has the molecular formula C28H38N2O8 and a molecular weight of 530.62 g/mol. Its IUPAC name is 3-methoxy-2-methyl-4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]benzoic acid.

Molecular Properties

• Compound Name: 3-methoxy-2-methyl-4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]benzoic acid
• PubChem CID: 151924096
• Molecular Formula: C28H38N2O8
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.26
• IUPAC Name: 3-methoxy-2-methyl-4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]benzoic acid
• SMILES: COc1c(N(C(=O)OC(C)(C)C)c2ccccc2OCCCNC(=O)OC(C)(C)C)ccc(C(=O)O)c1C
• InChI: InChI=1S/C28H38N2O8/c1-18-19(24(31)32)14-15-21(23(18)35-8)30(26(34)38-28(5,6)7)20-12-9-10-13-22(20)36-17-11-16-29-25(33)37-27(2,3)4/h9-10,12-15H,11,16-17H2,1-8H3,(H,29,33)(H,31,32)
• InChIKey: SXJSUNIMDMBSNG-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyl-4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]benzoic acid?

The IUPAC name of 3-methoxy-2-methyl-4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]benzoic acid (CID 151924096) is 3-methoxy-2-methyl-4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]benzoic acid.

What is the SMILES notation for 3-methoxy-2-methyl-4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]benzoic acid?

The canonical SMILES for 3-methoxy-2-methyl-4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]benzoic acid is COc1c(N(C(=O)OC(C)(C)C)c2ccccc2OCCCNC(=O)OC(C)(C)C)ccc(C(=O)O)c1C.

What is the InChIKey of 3-methoxy-2-methyl-4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]benzoic acid?

The InChIKey is SXJSUNIMDMBSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O8/c1-18-19(24(31)32)14-15-21(23(18)35-8)30(26(34)38-28(5,6)7)20-12-9-10-13-22(20)36-17-11-16-29-25(33)37-27(2,3)4/h9-10,12-15H,11,16-17H2,1-8H3,(H,29,33)(H,31,32).

What are the key properties of 3-methoxy-2-methyl-4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]benzoic acid?

3-methoxy-2-methyl-4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]benzoic acid has a molecular weight of 530.62 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-2-methyl-4-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]benzoic acid is sourced from PubChem (CID 151924096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).