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

C18H32N2O5 — CID 91722428

IUPACpentyl 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)OCCCCC
InChIInChI=1S/C18H32N2O5/c1-7-9-11-13-24-17(22)15(4)19(5)16(21)14(3)20(6)18(23)25-12-10-8-2/h8,14-15H,2,7,9-13H2,1,3-6H3
InChIKeyBGLZMIMFUVBBQD-UHFFFAOYSA-N
MW356.46 g/mol
LogP2.60
Rot. Bonds11

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

pentyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (PubChem CID 91722428) has the molecular formula C18H32N2O5 and a molecular weight of 356.46 g/mol. Its IUPAC name is pentyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.

Molecular Properties

Compound Namepentyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
PubChem CID91722428
Molecular FormulaC18H32N2O5
Molecular Weight356.46 g/mol
Exact Mass356.23
IUPAC Namepentyl 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)OCCCCC
InChIInChI=1S/C18H32N2O5/c1-7-9-11-13-24-17(22)15(4)19(5)16(21)14(3)20(6)18(23)25-12-10-8-2/h8,14-15H,2,7,9-13H2,1,3-6H3
InChIKeyBGLZMIMFUVBBQD-UHFFFAOYSA-N
XLogP2.60
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.60
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 pentyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The IUPAC name of pentyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (CID 91722428) is pentyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.
What is the SMILES notation for pentyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The canonical SMILES for pentyl 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)OCCCCC.
What is the InChIKey of pentyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The InChIKey is BGLZMIMFUVBBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O5/c1-7-9-11-13-24-17(22)15(4)19(5)16(21)14(3)20(6)18(23)25-12-10-8-2/h8,14-15H,2,7,9-13H2,1,3-6H3.
What are the key properties of pentyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
pentyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate has a molecular weight of 356.46 g/mol, XLogP of 2.60, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is sourced from PubChem (CID 91722428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).