tert-butyl (2S)-5-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoate

C20H33N3O9 — CID 91099396

About tert-butyl (2S)-5-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoate

tert-butyl (2S)-5-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoate (PubChem CID 91099396) has the molecular formula C20H33N3O9 and a molecular weight of 459.50 g/mol. Its IUPAC name is tert-butyl (2S)-5-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-5-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoate
• PubChem CID: 91099396
• Molecular Formula: C20H33N3O9
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.22
• IUPAC Name: tert-butyl (2S)-5-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoate
• SMILES: CN[C@@H](CCC(=O)NCCOCCOCC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H33N3O9/c1-20(2,3)31-19(28)14(21-4)5-6-15(24)22-9-10-29-11-12-30-13-18(27)32-23-16(25)7-8-17(23)26/h7-8,14,21,25-26H,5-6,9-13H2,1-4H3,(H,22,24)/t14-/m0/s1
• InChIKey: LLGBETSEKOZUOE-AWEZNQCLSA-N
• XLogP: -0.29
• TPSA: 157.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.50
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoate?

The IUPAC name of tert-butyl (2S)-5-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoate (CID 91099396) is tert-butyl (2S)-5-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoate.

What is the SMILES notation for tert-butyl (2S)-5-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoate?

The canonical SMILES for tert-butyl (2S)-5-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoate is CN[C@@H](CCC(=O)NCCOCCOCC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-5-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoate?

The InChIKey is LLGBETSEKOZUOE-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H33N3O9/c1-20(2,3)31-19(28)14(21-4)5-6-15(24)22-9-10-29-11-12-30-13-18(27)32-23-16(25)7-8-17(23)26/h7-8,14,21,25-26H,5-6,9-13H2,1-4H3,(H,22,24)/t14-/m0/s1.

What are the key properties of tert-butyl (2S)-5-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoate?

tert-butyl (2S)-5-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoate has a molecular weight of 459.50 g/mol, XLogP of -0.29, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-5-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoate is sourced from PubChem (CID 91099396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).