2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-5-oxopentanoic acid

C24H27N3O10 — CID 135331901

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-5-oxopentanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-5-oxopentanoic acid (PubChem CID 135331901) has the molecular formula C24H27N3O10 and a molecular weight of 517.49 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-5-oxopentanoic acid
• PubChem CID: 135331901
• Molecular Formula: C24H27N3O10
• Molecular Weight: 517.49 g/mol
• Exact Mass: 517.17
• IUPAC Name: 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-5-oxopentanoic acid
• SMILES: CC(C)(C)OC(=O)NC(CCC(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(=O)O
• InChI: InChI=1S/C24H27N3O10/c1-24(2,3)37-22(31)26-19(21(29)30)12-13-20(28)25-16-6-4-15(5-7-16)14-35-23(32)36-18-10-8-17(9-11-18)27(33)34/h4-11,19H,12-14H2,1-3H3,(H,25,28)(H,26,31)(H,29,30)
• InChIKey: RRMXFWQCRARPPW-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 183.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.49
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-5-oxopentanoic acid?

The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-5-oxopentanoic acid (CID 135331901) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-5-oxopentanoic acid.

What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-5-oxopentanoic acid?

The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-5-oxopentanoic acid is CC(C)(C)OC(=O)NC(CCC(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(=O)O.

What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-5-oxopentanoic acid?

The InChIKey is RRMXFWQCRARPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O10/c1-24(2,3)37-22(31)26-19(21(29)30)12-13-20(28)25-16-6-4-15(5-7-16)14-35-23(32)36-18-10-8-17(9-11-18)27(33)34/h4-11,19H,12-14H2,1-3H3,(H,25,28)(H,26,31)(H,29,30).

What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-5-oxopentanoic acid?

2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-5-oxopentanoic acid has a molecular weight of 517.49 g/mol, XLogP of 4.01, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 135331901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).