2-[2-[3-[2-[(3-methoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyethoxy]ethyl 2-methylprop-2-enoate

C17H26N2O9 — CID 58882709

About 2-[2-[3-[2-[(3-methoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyethoxy]ethyl 2-methylprop-2-enoate

2-[2-[3-[2-[(3-methoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyethoxy]ethyl 2-methylprop-2-enoate (PubChem CID 58882709) has the molecular formula C17H26N2O9 and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-[2-[3-[2-[(3-methoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyethoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[3-[2-[(3-methoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyethoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 58882709
• Molecular Formula: C17H26N2O9
• Molecular Weight: 402.40 g/mol
• Exact Mass: 402.16
• IUPAC Name: 2-[2-[3-[2-[(3-methoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyethoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOCCOC(=O)CC(=O)NCCNC(=O)CC(=O)OC
• InChI: InChI=1S/C17H26N2O9/c1-12(2)17(24)28-9-7-26-6-8-27-16(23)11-14(21)19-5-4-18-13(20)10-15(22)25-3/h1,4-11H2,2-3H3,(H,18,20)(H,19,21)
• InChIKey: KYUZFBSNBZCFAT-UHFFFAOYSA-N
• XLogP: -1.15
• TPSA: 146.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.40
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-[(3-methoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyethoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[2-[3-[2-[(3-methoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyethoxy]ethyl 2-methylprop-2-enoate (CID 58882709) is 2-[2-[3-[2-[(3-methoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyethoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[2-[3-[2-[(3-methoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyethoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[2-[3-[2-[(3-methoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyethoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOCCOC(=O)CC(=O)NCCNC(=O)CC(=O)OC.

What is the InChIKey of 2-[2-[3-[2-[(3-methoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyethoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is KYUZFBSNBZCFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O9/c1-12(2)17(24)28-9-7-26-6-8-27-16(23)11-14(21)19-5-4-18-13(20)10-15(22)25-3/h1,4-11H2,2-3H3,(H,18,20)(H,19,21).

What are the key properties of 2-[2-[3-[2-[(3-methoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyethoxy]ethyl 2-methylprop-2-enoate?

2-[2-[3-[2-[(3-methoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyethoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 402.40 g/mol, XLogP of -1.15, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-[(3-methoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyethoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 58882709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).