methyl 2-[3-[[2-(2,3-dinitrooxypropoxy)acetyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate

C15H22N6O11 — CID 118913817

About methyl 2-[3-[[2-(2,3-dinitrooxypropoxy)acetyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate

methyl 2-[3-[[2-(2,3-dinitrooxypropoxy)acetyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 118913817) has the molecular formula C15H22N6O11 and a molecular weight of 462.37 g/mol. Its IUPAC name is methyl 2-[3-[[2-(2,3-dinitrooxypropoxy)acetyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

• Compound Name: methyl 2-[3-[[2-(2,3-dinitrooxypropoxy)acetyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate
• PubChem CID: 118913817
• Molecular Formula: C15H22N6O11
• Molecular Weight: 462.37 g/mol
• Exact Mass: 462.13
• IUPAC Name: methyl 2-[3-[[2-(2,3-dinitrooxypropoxy)acetyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate
• SMILES: COC(=O)C(Cc1cnc[nH]1)NC(=O)CCNC(=O)COCC(CO[N+](=O)[O-])O[N+](=O)[O-]
• InChI: InChI=1S/C15H22N6O11/c1-29-15(24)12(4-10-5-16-9-18-10)19-13(22)2-3-17-14(23)8-30-6-11(32-21(27)28)7-31-20(25)26/h5,9,11-12H,2-4,6-8H2,1H3,(H,16,18)(H,17,23)(H,19,22)
• InChIKey: VCRASHYMXZMWFG-UHFFFAOYSA-N
• XLogP: -2.08
• TPSA: 227.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.37
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 methyl 2-[3-[[2-(2,3-dinitrooxypropoxy)acetyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate?

The IUPAC name of methyl 2-[3-[[2-(2,3-dinitrooxypropoxy)acetyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate (CID 118913817) is methyl 2-[3-[[2-(2,3-dinitrooxypropoxy)acetyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate.

What is the SMILES notation for methyl 2-[3-[[2-(2,3-dinitrooxypropoxy)acetyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate?

The canonical SMILES for methyl 2-[3-[[2-(2,3-dinitrooxypropoxy)acetyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate is COC(=O)C(Cc1cnc[nH]1)NC(=O)CCNC(=O)COCC(CO[N+](=O)[O-])O[N+](=O)[O-].

What is the InChIKey of methyl 2-[3-[[2-(2,3-dinitrooxypropoxy)acetyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate?

The InChIKey is VCRASHYMXZMWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O11/c1-29-15(24)12(4-10-5-16-9-18-10)19-13(22)2-3-17-14(23)8-30-6-11(32-21(27)28)7-31-20(25)26/h5,9,11-12H,2-4,6-8H2,1H3,(H,16,18)(H,17,23)(H,19,22).

What are the key properties of methyl 2-[3-[[2-(2,3-dinitrooxypropoxy)acetyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate?

methyl 2-[3-[[2-(2,3-dinitrooxypropoxy)acetyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 462.37 g/mol, XLogP of -2.08, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[2-(2,3-dinitrooxypropoxy)acetyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 118913817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).