2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

C26H30N2O9 — CID 139906229

About 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 139906229) has the molecular formula C26H30N2O9 and a molecular weight of 514.53 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
• PubChem CID: 139906229
• Molecular Formula: C26H30N2O9
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.20
• IUPAC Name: 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
• SMILES: CC(=O)C(NC(=O)OCc1ccccc1)C(ON(C(=O)Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C26H30N2O9/c1-17(29)21(27-24(33)35-16-19-13-9-6-10-14-19)22(23(31)32)37-28(25(34)36-26(2,3)4)20(30)15-18-11-7-5-8-12-18/h5-14,21-22H,15-16H2,1-4H3,(H,27,33)(H,31,32)
• InChIKey: FTWMIHFLWSSKLF-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 148.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?

The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid (CID 139906229) is 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid.

What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?

The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid is CC(=O)C(NC(=O)OCc1ccccc1)C(ON(C(=O)Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?

The InChIKey is FTWMIHFLWSSKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O9/c1-17(29)21(27-24(33)35-16-19-13-9-6-10-14-19)22(23(31)32)37-28(25(34)36-26(2,3)4)20(30)15-18-11-7-5-8-12-18/h5-14,21-22H,15-16H2,1-4H3,(H,27,33)(H,31,32).

What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?

2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 514.53 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 139906229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).