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

C25H46N2O5 — CID 91713213

IUPACtetradecyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
SMILESC=COC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C25H46N2O5/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-32-24(29)22(4)26(5)23(28)21(3)27(6)25(30)31-8-2/h8,21-22H,2,7,9-20H2,1,3-6H3
InChIKeyTWMBCZYMPCVXQW-UHFFFAOYSA-N
MW454.65 g/mol
LogP5.68
Rot. Bonds18

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

tetradecyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (PubChem CID 91713213) has the molecular formula C25H46N2O5 and a molecular weight of 454.65 g/mol. Its IUPAC name is tetradecyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.

Molecular Properties

Compound Nametetradecyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
PubChem CID91713213
Molecular FormulaC25H46N2O5
Molecular Weight454.65 g/mol
Exact Mass454.34
IUPAC Nametetradecyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
SMILESC=COC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C25H46N2O5/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-32-24(29)22(4)26(5)23(28)21(3)27(6)25(30)31-8-2/h8,21-22H,2,7,9-20H2,1,3-6H3
InChIKeyTWMBCZYMPCVXQW-UHFFFAOYSA-N
XLogP5.68
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 55.68
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 tetradecyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The IUPAC name of tetradecyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (CID 91713213) is tetradecyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.
What is the SMILES notation for tetradecyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The canonical SMILES for tetradecyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is C=COC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of tetradecyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The InChIKey is TWMBCZYMPCVXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N2O5/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-32-24(29)22(4)26(5)23(28)21(3)27(6)25(30)31-8-2/h8,21-22H,2,7,9-20H2,1,3-6H3.
What are the key properties of tetradecyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
tetradecyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate has a molecular weight of 454.65 g/mol, XLogP of 5.68, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is sourced from PubChem (CID 91713213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).