2,2-dimethylpropyl 3-[3-[[3-(2-ethyl-2,4,4-trimethylpentoxy)-3-oxopropyl]amino]propylamino]propanoate

C24H48N2O4 — CID 91191101

IUPAC2,2-dimethylpropyl 3-[3-[[3-(2-ethyl-2,4,4-trimethylpentoxy)-3-oxopropyl]amino]propylamino]propanoate
SMILESCCC(C)(COC(=O)CCNCCCNCCC(=O)OCC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C24H48N2O4/c1-9-24(8,17-22(2,3)4)19-30-21(28)12-16-26-14-10-13-25-15-11-20(27)29-18-23(5,6)7/h25-26H,9-19H2,1-8H3
InChIKeyZXIYYLGVMBGWLQ-UHFFFAOYSA-N
MW428.66 g/mol
LogP4.32
Rot. Bonds15

About 2,2-dimethylpropyl 3-[3-[[3-(2-ethyl-2,4,4-trimethylpentoxy)-3-oxopropyl]amino]propylamino]propanoate

2,2-dimethylpropyl 3-[3-[[3-(2-ethyl-2,4,4-trimethylpentoxy)-3-oxopropyl]amino]propylamino]propanoate (PubChem CID 91191101) has the molecular formula C24H48N2O4 and a molecular weight of 428.66 g/mol. Its IUPAC name is 2,2-dimethylpropyl 3-[3-[[3-(2-ethyl-2,4,4-trimethylpentoxy)-3-oxopropyl]amino]propylamino]propanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 3-[3-[[3-(2-ethyl-2,4,4-trimethylpentoxy)-3-oxopropyl]amino]propylamino]propanoate
PubChem CID91191101
Molecular FormulaC24H48N2O4
Molecular Weight428.66 g/mol
Exact Mass428.36
IUPAC Name2,2-dimethylpropyl 3-[3-[[3-(2-ethyl-2,4,4-trimethylpentoxy)-3-oxopropyl]amino]propylamino]propanoate
SMILESCCC(C)(COC(=O)CCNCCCNCCC(=O)OCC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C24H48N2O4/c1-9-24(8,17-22(2,3)4)19-30-21(28)12-16-26-14-10-13-25-15-11-20(27)29-18-23(5,6)7/h25-26H,9-19H2,1-8H3
InChIKeyZXIYYLGVMBGWLQ-UHFFFAOYSA-N
XLogP4.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.66
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpropyl 3-[3-[[3-(2-ethyl-2,4,4-trimethylpentoxy)-3-oxopropyl]amino]propylamino]propanoate with MolForge

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Related Compounds

propyl 3-[3-[(3-oxo-3-propoxypropyl)amino]propylamino]propanoate
CID 58040601
2,2-dimethylpropyl tetradecanoate
CID 14402139
[2-[(2-chloroacetyl)oxymethyl]-2-methylbutyl] 2-chloroacetate
CID 123591851
2,2-dimethylpropyl 6-(tert-butylamino)hexanoate
CID 90364505
(2-ethyl-2,4,4-trimethylpentyl) 2-(methylamino)propanoate
CID 123950745
[2-methyl-2-(propanoyloxymethyl)butyl] propanoate
CID 89167745
3-methylpentan-3-yl 3-[[3-(3-methylpentan-3-yloxy)-3-oxopropyl]amino]propanoate
CID 88896052
ethyl 3-(octylamino)propanoate
CID 46318537
[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
CID 102240326
ethyl 3-[2-(tert-butylamino)ethylamino]propanoate
CID 107445555
2,2-bis[3-(2-aminoethylamino)propanoyloxymethyl]butyl 3-(2-aminoethylamino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine
CID 159790625
octyl 3-(2,2-dimethylpropoxycarbonylamino)propanoate
CID 91709747

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 3-[3-[[3-(2-ethyl-2,4,4-trimethylpentoxy)-3-oxopropyl]amino]propylamino]propanoate?
The IUPAC name of 2,2-dimethylpropyl 3-[3-[[3-(2-ethyl-2,4,4-trimethylpentoxy)-3-oxopropyl]amino]propylamino]propanoate (CID 91191101) is 2,2-dimethylpropyl 3-[3-[[3-(2-ethyl-2,4,4-trimethylpentoxy)-3-oxopropyl]amino]propylamino]propanoate.
What is the SMILES notation for 2,2-dimethylpropyl 3-[3-[[3-(2-ethyl-2,4,4-trimethylpentoxy)-3-oxopropyl]amino]propylamino]propanoate?
The canonical SMILES for 2,2-dimethylpropyl 3-[3-[[3-(2-ethyl-2,4,4-trimethylpentoxy)-3-oxopropyl]amino]propylamino]propanoate is CCC(C)(COC(=O)CCNCCCNCCC(=O)OCC(C)(C)C)CC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl 3-[3-[[3-(2-ethyl-2,4,4-trimethylpentoxy)-3-oxopropyl]amino]propylamino]propanoate?
The InChIKey is ZXIYYLGVMBGWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N2O4/c1-9-24(8,17-22(2,3)4)19-30-21(28)12-16-26-14-10-13-25-15-11-20(27)29-18-23(5,6)7/h25-26H,9-19H2,1-8H3.
What are the key properties of 2,2-dimethylpropyl 3-[3-[[3-(2-ethyl-2,4,4-trimethylpentoxy)-3-oxopropyl]amino]propylamino]propanoate?
2,2-dimethylpropyl 3-[3-[[3-(2-ethyl-2,4,4-trimethylpentoxy)-3-oxopropyl]amino]propylamino]propanoate has a molecular weight of 428.66 g/mol, XLogP of 4.32, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 3-[3-[[3-(2-ethyl-2,4,4-trimethylpentoxy)-3-oxopropyl]amino]propylamino]propanoate is sourced from PubChem (CID 91191101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).