[2-formyloxy-3-[hydroxy-[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]ethoxy]phosphoryl]oxypropyl] formate

C18H31N4O13P — CID 89383220

About [2-formyloxy-3-[hydroxy-[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]ethoxy]phosphoryl]oxypropyl] formate

[2-formyloxy-3-[hydroxy-[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]ethoxy]phosphoryl]oxypropyl] formate (PubChem CID 89383220) has the molecular formula C18H31N4O13P and a molecular weight of 542.44 g/mol. Its IUPAC name is [2-formyloxy-3-[hydroxy-[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]ethoxy]phosphoryl]oxypropyl] formate.

Molecular Properties

• Compound Name: [2-formyloxy-3-[hydroxy-[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]ethoxy]phosphoryl]oxypropyl] formate
• PubChem CID: 89383220
• Molecular Formula: C18H31N4O13P
• Molecular Weight: 542.44 g/mol
• Exact Mass: 542.16
• IUPAC Name: [2-formyloxy-3-[hydroxy-[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]ethoxy]phosphoryl]oxypropyl] formate
• SMILES: CC(C)(C)OC(=O)NCC(=O)NCC(=O)NCC(=O)NCCOP(=O)(O)OCC(COC=O)OC=O
• InChI: InChI=1S/C18H31N4O13P/c1-18(2,3)35-17(28)22-8-16(27)21-7-15(26)20-6-14(25)19-4-5-33-36(29,30)34-10-13(32-12-24)9-31-11-23/h11-13H,4-10H2,1-3H3,(H,19,25)(H,20,26)(H,21,27)(H,22,28)(H,29,30)
• InChIKey: JGCXPCWQFPYHIU-UHFFFAOYSA-N
• XLogP: -2.29
• TPSA: 233.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.44
LogP ≤ 5	-2.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-formyloxy-3-[hydroxy-[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]ethoxy]phosphoryl]oxypropyl] formate?

The IUPAC name of [2-formyloxy-3-[hydroxy-[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]ethoxy]phosphoryl]oxypropyl] formate (CID 89383220) is [2-formyloxy-3-[hydroxy-[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]ethoxy]phosphoryl]oxypropyl] formate.

What is the SMILES notation for [2-formyloxy-3-[hydroxy-[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]ethoxy]phosphoryl]oxypropyl] formate?

The canonical SMILES for [2-formyloxy-3-[hydroxy-[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]ethoxy]phosphoryl]oxypropyl] formate is CC(C)(C)OC(=O)NCC(=O)NCC(=O)NCC(=O)NCCOP(=O)(O)OCC(COC=O)OC=O.

What is the InChIKey of [2-formyloxy-3-[hydroxy-[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]ethoxy]phosphoryl]oxypropyl] formate?

The InChIKey is JGCXPCWQFPYHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N4O13P/c1-18(2,3)35-17(28)22-8-16(27)21-7-15(26)20-6-14(25)19-4-5-33-36(29,30)34-10-13(32-12-24)9-31-11-23/h11-13H,4-10H2,1-3H3,(H,19,25)(H,20,26)(H,21,27)(H,22,28)(H,29,30).

What are the key properties of [2-formyloxy-3-[hydroxy-[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]ethoxy]phosphoryl]oxypropyl] formate?

[2-formyloxy-3-[hydroxy-[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]ethoxy]phosphoryl]oxypropyl] formate has a molecular weight of 542.44 g/mol, XLogP of -2.29, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-formyloxy-3-[hydroxy-[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]ethoxy]phosphoryl]oxypropyl] formate is sourced from PubChem (CID 89383220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).