tetradecyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate

C27H50N2O5 — CID 91722431

IUPACtetradecyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
SMILESC=CCCOC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C27H50N2O5/c1-7-9-11-12-13-14-15-16-17-18-19-20-22-33-26(31)24(4)28(5)25(30)23(3)29(6)27(32)34-21-10-8-2/h8,23-24H,2,7,9-22H2,1,3-6H3
InChIKeyLTSUKSXIFLSHBE-UHFFFAOYSA-N
MW482.71 g/mol
LogP6.11
Rot. Bonds20

About tetradecyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate

tetradecyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (PubChem CID 91722431) has the molecular formula C27H50N2O5 and a molecular weight of 482.71 g/mol. Its IUPAC name is tetradecyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.

Molecular Properties

Compound Nametetradecyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
PubChem CID91722431
Molecular FormulaC27H50N2O5
Molecular Weight482.71 g/mol
Exact Mass482.37
IUPAC Nametetradecyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
SMILESC=CCCOC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C27H50N2O5/c1-7-9-11-12-13-14-15-16-17-18-19-20-22-33-26(31)24(4)28(5)25(30)23(3)29(6)27(32)34-21-10-8-2/h8,23-24H,2,7,9-22H2,1,3-6H3
InChIKeyLTSUKSXIFLSHBE-UHFFFAOYSA-N
XLogP6.11
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetradecyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The IUPAC name of tetradecyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (CID 91722431) is tetradecyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.
What is the SMILES notation for tetradecyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The canonical SMILES for tetradecyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is C=CCCOC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of tetradecyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The InChIKey is LTSUKSXIFLSHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N2O5/c1-7-9-11-12-13-14-15-16-17-18-19-20-22-33-26(31)24(4)28(5)25(30)23(3)29(6)27(32)34-21-10-8-2/h8,23-24H,2,7,9-22H2,1,3-6H3.
What are the key properties of tetradecyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
tetradecyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate has a molecular weight of 482.71 g/mol, XLogP of 6.11, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is sourced from PubChem (CID 91722431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).