ethyl 2-[[1-[[1-[4-(dihydroxyamino)oxybutoxy]-1-oxobutan-2-yl]-ethylamino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate

C25H41N3O8 — CID 89202792

About ethyl 2-[[1-[[1-[4-(dihydroxyamino)oxybutoxy]-1-oxobutan-2-yl]-ethylamino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate

ethyl 2-[[1-[[1-[4-(dihydroxyamino)oxybutoxy]-1-oxobutan-2-yl]-ethylamino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate (PubChem CID 89202792) has the molecular formula C25H41N3O8 and a molecular weight of 511.62 g/mol. Its IUPAC name is ethyl 2-[[1-[[1-[4-(dihydroxyamino)oxybutoxy]-1-oxobutan-2-yl]-ethylamino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate.

Molecular Properties

• Compound Name: ethyl 2-[[1-[[1-[4-(dihydroxyamino)oxybutoxy]-1-oxobutan-2-yl]-ethylamino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
• PubChem CID: 89202792
• Molecular Formula: C25H41N3O8
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.29
• IUPAC Name: ethyl 2-[[1-[[1-[4-(dihydroxyamino)oxybutoxy]-1-oxobutan-2-yl]-ethylamino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
• SMILES: CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N(CC)C(CC)C(=O)OCCCCON(O)O
• InChI: InChI=1S/C25H41N3O8/c1-5-22(25(31)35-17-11-12-18-36-28(32)33)27(6-2)23(29)19(4)26-21(24(30)34-7-3)16-15-20-13-9-8-10-14-20/h8-10,13-14,19,21-22,26,32-33H,5-7,11-12,15-18H2,1-4H3
• InChIKey: LHTMYXWZSWTXFX-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 137.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[[1-[4-(dihydroxyamino)oxybutoxy]-1-oxobutan-2-yl]-ethylamino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?

The IUPAC name of ethyl 2-[[1-[[1-[4-(dihydroxyamino)oxybutoxy]-1-oxobutan-2-yl]-ethylamino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate (CID 89202792) is ethyl 2-[[1-[[1-[4-(dihydroxyamino)oxybutoxy]-1-oxobutan-2-yl]-ethylamino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate.

What is the SMILES notation for ethyl 2-[[1-[[1-[4-(dihydroxyamino)oxybutoxy]-1-oxobutan-2-yl]-ethylamino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?

The canonical SMILES for ethyl 2-[[1-[[1-[4-(dihydroxyamino)oxybutoxy]-1-oxobutan-2-yl]-ethylamino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate is CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N(CC)C(CC)C(=O)OCCCCON(O)O.

What is the InChIKey of ethyl 2-[[1-[[1-[4-(dihydroxyamino)oxybutoxy]-1-oxobutan-2-yl]-ethylamino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?

The InChIKey is LHTMYXWZSWTXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O8/c1-5-22(25(31)35-17-11-12-18-36-28(32)33)27(6-2)23(29)19(4)26-21(24(30)34-7-3)16-15-20-13-9-8-10-14-20/h8-10,13-14,19,21-22,26,32-33H,5-7,11-12,15-18H2,1-4H3.

What are the key properties of ethyl 2-[[1-[[1-[4-(dihydroxyamino)oxybutoxy]-1-oxobutan-2-yl]-ethylamino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?

ethyl 2-[[1-[[1-[4-(dihydroxyamino)oxybutoxy]-1-oxobutan-2-yl]-ethylamino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate has a molecular weight of 511.62 g/mol, XLogP of 2.49, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[1-[[1-[4-(dihydroxyamino)oxybutoxy]-1-oxobutan-2-yl]-ethylamino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate is sourced from PubChem (CID 89202792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).