octyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate

C19H34N2O5 — CID 91713250

IUPACoctyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
SMILESC=COC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCCCCCCCC
InChIInChI=1S/C19H34N2O5/c1-7-9-10-11-12-13-14-26-18(23)16(4)20(5)17(22)15(3)21(6)19(24)25-8-2/h8,15-16H,2,7,9-14H2,1,3-6H3
InChIKeyWTDNQFBTMVEBCB-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.34
Rot. Bonds12

About octyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate

octyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (PubChem CID 91713250) has the molecular formula C19H34N2O5 and a molecular weight of 370.49 g/mol. Its IUPAC name is octyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.

Molecular Properties

Compound Nameoctyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
PubChem CID91713250
Molecular FormulaC19H34N2O5
Molecular Weight370.49 g/mol
Exact Mass370.25
IUPAC Nameoctyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
SMILESC=COC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCCCCCCCC
InChIInChI=1S/C19H34N2O5/c1-7-9-10-11-12-13-14-26-18(23)16(4)20(5)17(22)15(3)21(6)19(24)25-8-2/h8,15-16H,2,7,9-14H2,1,3-6H3
InChIKeyWTDNQFBTMVEBCB-UHFFFAOYSA-N
XLogP3.34
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The IUPAC name of octyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (CID 91713250) is octyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.
What is the SMILES notation for octyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The canonical SMILES for octyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is C=COC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCCCCCCCC.
What is the InChIKey of octyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The InChIKey is WTDNQFBTMVEBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O5/c1-7-9-10-11-12-13-14-26-18(23)16(4)20(5)17(22)15(3)21(6)19(24)25-8-2/h8,15-16H,2,7,9-14H2,1,3-6H3.
What are the key properties of octyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
octyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate has a molecular weight of 370.49 g/mol, XLogP of 3.34, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is sourced from PubChem (CID 91713250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).