2-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid

C28H35N3O8 — CID 173300651

About 2-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid

2-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid (PubChem CID 173300651) has the molecular formula C28H35N3O8 and a molecular weight of 541.60 g/mol. Its IUPAC name is 2-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid
• PubChem CID: 173300651
• Molecular Formula: C28H35N3O8
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.24
• IUPAC Name: 2-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid
• SMILES: [H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(C(=O)NC(COC(C)(C)C)C(=O)c2ccc(OCC(=O)O)cc2)cc1
• InChI: InChI=1S/C28H35N3O8/c1-27(2,3)38-15-21(23(34)17-11-13-20(14-12-17)37-16-22(32)33)30-25(35)19-9-7-18(8-10-19)24(29)31-26(36)39-28(4,5)6/h7-14,21H,15-16H2,1-6H3,(H,30,35)(H,32,33)(H2,29,31,36)
• InChIKey: KLSLSXIWYGUJIM-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 164.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid (CID 173300651) is 2-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid is [H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(C(=O)NC(COC(C)(C)C)C(=O)c2ccc(OCC(=O)O)cc2)cc1.

What is the InChIKey of 2-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid?

The InChIKey is KLSLSXIWYGUJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O8/c1-27(2,3)38-15-21(23(34)17-11-13-20(14-12-17)37-16-22(32)33)30-25(35)19-9-7-18(8-10-19)24(29)31-26(36)39-28(4,5)6/h7-14,21H,15-16H2,1-6H3,(H,30,35)(H,32,33)(H2,29,31,36).

What are the key properties of 2-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid?

2-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid has a molecular weight of 541.60 g/mol, XLogP of 3.80, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(2-methylpropan-2-yl)oxy]-2-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid is sourced from PubChem (CID 173300651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).