3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoic acid

C22H40N4O9 — CID 10625328

About 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoic acid

3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoic acid (PubChem CID 10625328) has the molecular formula C22H40N4O9 and a molecular weight of 504.58 g/mol. Its IUPAC name is 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoic acid
• PubChem CID: 10625328
• Molecular Formula: C22H40N4O9
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.28
• IUPAC Name: 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoic acid
• SMILES: COC(OC)(C(=O)O)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H40N4O9/c1-20(2,3)34-18(30)25-17(26-19(31)35-21(4,5)6)24-14-12-10-9-11-13-23-15(27)22(32-7,33-8)16(28)29/h9-14H2,1-8H3,(H,23,27)(H,28,29)(H2,24,25,26,30,31)
• InChIKey: DJDPJLFSVCVDNE-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 173.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoic acid?

The IUPAC name of 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoic acid (CID 10625328) is 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoic acid.

What is the SMILES notation for 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoic acid?

The canonical SMILES for 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoic acid is COC(OC)(C(=O)O)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoic acid?

The InChIKey is DJDPJLFSVCVDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O9/c1-20(2,3)34-18(30)25-17(26-19(31)35-21(4,5)6)24-14-12-10-9-11-13-23-15(27)22(32-7,33-8)16(28)29/h9-14H2,1-8H3,(H,23,27)(H,28,29)(H2,24,25,26,30,31).

What are the key properties of 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoic acid?

3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoic acid has a molecular weight of 504.58 g/mol, XLogP of 2.14, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoic acid is sourced from PubChem (CID 10625328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).