tert-butyl 2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]acetate

C19H30N4O7 — CID 140514369

About tert-butyl 2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]acetate

tert-butyl 2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]acetate (PubChem CID 140514369) has the molecular formula C19H30N4O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is tert-butyl 2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]acetate
• PubChem CID: 140514369
• Molecular Formula: C19H30N4O7
• Molecular Weight: 426.47 g/mol
• Exact Mass: 426.21
• IUPAC Name: tert-butyl 2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]acetate
• SMILES: CCOC(=O)CN(CCNCC(=O)OC(C)(C)C)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H30N4O7/c1-6-29-16(26)12-22(8-7-20-9-15(25)30-19(3,4)5)14(24)11-23-10-13(2)17(27)21-18(23)28/h10,20H,6-9,11-12H2,1-5H3,(H,21,27,28)
• InChIKey: IVXVMBJLVGCRLX-UHFFFAOYSA-N
• XLogP: -0.83
• TPSA: 139.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.47
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]acetate?

The IUPAC name of tert-butyl 2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]acetate (CID 140514369) is tert-butyl 2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]acetate.

What is the SMILES notation for tert-butyl 2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]acetate?

The canonical SMILES for tert-butyl 2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]acetate is CCOC(=O)CN(CCNCC(=O)OC(C)(C)C)C(=O)Cn1cc(C)c(=O)[nH]c1=O.

What is the InChIKey of tert-butyl 2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]acetate?

The InChIKey is IVXVMBJLVGCRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O7/c1-6-29-16(26)12-22(8-7-20-9-15(25)30-19(3,4)5)14(24)11-23-10-13(2)17(27)21-18(23)28/h10,20H,6-9,11-12H2,1-5H3,(H,21,27,28).

What are the key properties of tert-butyl 2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]acetate?

tert-butyl 2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]acetate has a molecular weight of 426.47 g/mol, XLogP of -0.83, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]acetate is sourced from PubChem (CID 140514369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).