2-[1-(4-iminopentanoyloxy)propan-2-yloxy]propyl 5-amino-4,4,5-trimethylhexanoate

C20H38N2O5 — CID 144806586

IUPAC2-[1-(4-iminopentanoyloxy)propan-2-yloxy]propyl 5-amino-4,4,5-trimethylhexanoate
SMILES[H]/N=C(\C)CCC(=O)OCC(C)OC(C)COC(=O)CCC(C)(C)C(C)(C)N
InChIInChI=1S/C20H38N2O5/c1-14(21)8-9-17(23)25-12-15(2)27-16(3)13-26-18(24)10-11-19(4,5)20(6,7)22/h15-16,21H,8-13,22H2,1-7H3/b21-14+
InChIKeyFPSRFMKRGYRGRR-KGENOOAVSA-N
MW386.53 g/mol
LogP3.23
Rot. Bonds13

About 2-[1-(4-iminopentanoyloxy)propan-2-yloxy]propyl 5-amino-4,4,5-trimethylhexanoate

2-[1-(4-iminopentanoyloxy)propan-2-yloxy]propyl 5-amino-4,4,5-trimethylhexanoate (PubChem CID 144806586) has the molecular formula C20H38N2O5 and a molecular weight of 386.53 g/mol. Its IUPAC name is 2-[1-(4-iminopentanoyloxy)propan-2-yloxy]propyl 5-amino-4,4,5-trimethylhexanoate.

Molecular Properties

Compound Name2-[1-(4-iminopentanoyloxy)propan-2-yloxy]propyl 5-amino-4,4,5-trimethylhexanoate
PubChem CID144806586
Molecular FormulaC20H38N2O5
Molecular Weight386.53 g/mol
Exact Mass386.28
IUPAC Name2-[1-(4-iminopentanoyloxy)propan-2-yloxy]propyl 5-amino-4,4,5-trimethylhexanoate
SMILES[H]/N=C(\C)CCC(=O)OCC(C)OC(C)COC(=O)CCC(C)(C)C(C)(C)N
InChIInChI=1S/C20H38N2O5/c1-14(21)8-9-17(23)25-12-15(2)27-16(3)13-26-18(24)10-11-19(4,5)20(6,7)22/h15-16,21H,8-13,22H2,1-7H3/b21-14+
InChIKeyFPSRFMKRGYRGRR-KGENOOAVSA-N
XLogP3.23
TPSA111.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-Tert-butyliminopentanoyloxy)-3-(4-iminopentanoyloxy)propyl] 5-amino-4,4,5-trimethylhexanoate
CID 144806578
1-[1-(4-Iminopentanoyloxy)propan-2-yloxy]propan-2-yl 5-amino-4,4,5-trimethylhexanoate
CID 144806598
2-[3-[2-(3-Iminobutylperoxy)ethoxy]propoxy]ethyl 5-amino-4,4,5-trimethylhexanoate
CID 144806601
[2-Hydroxy-3-(4-iminopentanoyloxy)propyl] 5-amino-4,4,5-trimethylhexanoate
CID 144806564
3-(4-Iminopentanoyloxy)propyl 5-amino-4,4,5-trimethylhexanoate
CID 144806603

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-iminopentanoyloxy)propan-2-yloxy]propyl 5-amino-4,4,5-trimethylhexanoate?
The IUPAC name of 2-[1-(4-iminopentanoyloxy)propan-2-yloxy]propyl 5-amino-4,4,5-trimethylhexanoate (CID 144806586) is 2-[1-(4-iminopentanoyloxy)propan-2-yloxy]propyl 5-amino-4,4,5-trimethylhexanoate.
What is the SMILES notation for 2-[1-(4-iminopentanoyloxy)propan-2-yloxy]propyl 5-amino-4,4,5-trimethylhexanoate?
The canonical SMILES for 2-[1-(4-iminopentanoyloxy)propan-2-yloxy]propyl 5-amino-4,4,5-trimethylhexanoate is [H]/N=C(\C)CCC(=O)OCC(C)OC(C)COC(=O)CCC(C)(C)C(C)(C)N.
What is the InChIKey of 2-[1-(4-iminopentanoyloxy)propan-2-yloxy]propyl 5-amino-4,4,5-trimethylhexanoate?
The InChIKey is FPSRFMKRGYRGRR-KGENOOAVSA-N. The full InChI is InChI=1S/C20H38N2O5/c1-14(21)8-9-17(23)25-12-15(2)27-16(3)13-26-18(24)10-11-19(4,5)20(6,7)22/h15-16,21H,8-13,22H2,1-7H3/b21-14+.
What are the key properties of 2-[1-(4-iminopentanoyloxy)propan-2-yloxy]propyl 5-amino-4,4,5-trimethylhexanoate?
2-[1-(4-iminopentanoyloxy)propan-2-yloxy]propyl 5-amino-4,4,5-trimethylhexanoate has a molecular weight of 386.53 g/mol, XLogP of 3.23, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-iminopentanoyloxy)propan-2-yloxy]propyl 5-amino-4,4,5-trimethylhexanoate is sourced from PubChem (CID 144806586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).