4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

C23H25N3O10 — CID 177069182

About 4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 177069182) has the molecular formula C23H25N3O10 and a molecular weight of 503.46 g/mol. Its IUPAC name is 4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

• Compound Name: 4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
• PubChem CID: 177069182
• Molecular Formula: C23H25N3O10
• Molecular Weight: 503.46 g/mol
• Exact Mass: 503.15
• IUPAC Name: 4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
• InChI: InChI=1S/C23H25N3O10/c1-23(2,3)36-22(29)24-19(12-20(27)34-13-15-7-5-4-6-8-15)21(28)35-14-16-9-17(25(30)31)11-18(10-16)26(32)33/h4-11,19H,12-14H2,1-3H3,(H,24,29)/t19-/m0/s1
• InChIKey: DBMPXPVMKBFVFD-IBGZPJMESA-N
• XLogP: 3.57
• TPSA: 177.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.46
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?

The IUPAC name of 4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 177069182) is 4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

What is the SMILES notation for 4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?

The canonical SMILES for 4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.

What is the InChIKey of 4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?

The InChIKey is DBMPXPVMKBFVFD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N3O10/c1-23(2,3)36-22(29)24-19(12-20(27)34-13-15-7-5-4-6-8-15)21(28)35-14-16-9-17(25(30)31)11-18(10-16)26(32)33/h4-11,19H,12-14H2,1-3H3,(H,24,29)/t19-/m0/s1.

What are the key properties of 4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?

4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 503.46 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 177069182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).