2-[2-[bis(formyloxymethyl)amino]ethyl-[2-[2-[di(propan-2-yl)amino]ethyl-(formyloxymethyl)amino]ethyl]amino]acetic acid

C20H38N4O8 — CID 153195675

About 2-[2-[bis(formyloxymethyl)amino]ethyl-[2-[2-[di(propan-2-yl)amino]ethyl-(formyloxymethyl)amino]ethyl]amino]acetic acid

2-[2-[bis(formyloxymethyl)amino]ethyl-[2-[2-[di(propan-2-yl)amino]ethyl-(formyloxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 153195675) has the molecular formula C20H38N4O8 and a molecular weight of 462.54 g/mol. Its IUPAC name is 2-[2-[bis(formyloxymethyl)amino]ethyl-[2-[2-[di(propan-2-yl)amino]ethyl-(formyloxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis(formyloxymethyl)amino]ethyl-[2-[2-[di(propan-2-yl)amino]ethyl-(formyloxymethyl)amino]ethyl]amino]acetic acid
• PubChem CID: 153195675
• Molecular Formula: C20H38N4O8
• Molecular Weight: 462.54 g/mol
• Exact Mass: 462.27
• IUPAC Name: 2-[2-[bis(formyloxymethyl)amino]ethyl-[2-[2-[di(propan-2-yl)amino]ethyl-(formyloxymethyl)amino]ethyl]amino]acetic acid
• SMILES: CC(C)N(CCN(CCN(CCN(COC=O)COC=O)CC(=O)O)COC=O)C(C)C
• InChI: InChI=1S/C20H38N4O8/c1-18(2)24(19(3)4)10-9-22(12-30-15-25)7-5-21(11-20(28)29)6-8-23(13-31-16-26)14-32-17-27/h15-19H,5-14H2,1-4H3,(H,28,29)
• InChIKey: WIXPZQUOJMETMK-UHFFFAOYSA-N
• XLogP: -0.51
• TPSA: 129.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.54
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(formyloxymethyl)amino]ethyl-[2-[2-[di(propan-2-yl)amino]ethyl-(formyloxymethyl)amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[2-[bis(formyloxymethyl)amino]ethyl-[2-[2-[di(propan-2-yl)amino]ethyl-(formyloxymethyl)amino]ethyl]amino]acetic acid (CID 153195675) is 2-[2-[bis(formyloxymethyl)amino]ethyl-[2-[2-[di(propan-2-yl)amino]ethyl-(formyloxymethyl)amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[bis(formyloxymethyl)amino]ethyl-[2-[2-[di(propan-2-yl)amino]ethyl-(formyloxymethyl)amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[bis(formyloxymethyl)amino]ethyl-[2-[2-[di(propan-2-yl)amino]ethyl-(formyloxymethyl)amino]ethyl]amino]acetic acid is CC(C)N(CCN(CCN(CCN(COC=O)COC=O)CC(=O)O)COC=O)C(C)C.

What is the InChIKey of 2-[2-[bis(formyloxymethyl)amino]ethyl-[2-[2-[di(propan-2-yl)amino]ethyl-(formyloxymethyl)amino]ethyl]amino]acetic acid?

The InChIKey is WIXPZQUOJMETMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O8/c1-18(2)24(19(3)4)10-9-22(12-30-15-25)7-5-21(11-20(28)29)6-8-23(13-31-16-26)14-32-17-27/h15-19H,5-14H2,1-4H3,(H,28,29).

What are the key properties of 2-[2-[bis(formyloxymethyl)amino]ethyl-[2-[2-[di(propan-2-yl)amino]ethyl-(formyloxymethyl)amino]ethyl]amino]acetic acid?

2-[2-[bis(formyloxymethyl)amino]ethyl-[2-[2-[di(propan-2-yl)amino]ethyl-(formyloxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 462.54 g/mol, XLogP of -0.51, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(formyloxymethyl)amino]ethyl-[2-[2-[di(propan-2-yl)amino]ethyl-(formyloxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 153195675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).