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

C20H36N2O5 — CID 91722437

IUPACheptyl 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)OCCCCCCC
InChIInChI=1S/C20H36N2O5/c1-7-9-11-12-13-15-26-19(24)17(4)21(5)18(23)16(3)22(6)20(25)27-14-10-8-2/h8,16-17H,2,7,9-15H2,1,3-6H3
InChIKeyTXOINJUMZHFZJE-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.38
Rot. Bonds13

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

heptyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (PubChem CID 91722437) has the molecular formula C20H36N2O5 and a molecular weight of 384.52 g/mol. Its IUPAC name is heptyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.

Molecular Properties

Compound Nameheptyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
PubChem CID91722437
Molecular FormulaC20H36N2O5
Molecular Weight384.52 g/mol
Exact Mass384.26
IUPAC Nameheptyl 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)OCCCCCCC
InChIInChI=1S/C20H36N2O5/c1-7-9-11-12-13-15-26-19(24)17(4)21(5)18(23)16(3)22(6)20(25)27-14-10-8-2/h8,16-17H,2,7,9-15H2,1,3-6H3
InChIKeyTXOINJUMZHFZJE-UHFFFAOYSA-N
XLogP3.38
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.38
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 heptyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The IUPAC name of heptyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (CID 91722437) is heptyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.
What is the SMILES notation for heptyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The canonical SMILES for heptyl 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)OCCCCCCC.
What is the InChIKey of heptyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The InChIKey is TXOINJUMZHFZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O5/c1-7-9-11-12-13-15-26-19(24)17(4)21(5)18(23)16(3)22(6)20(25)27-14-10-8-2/h8,16-17H,2,7,9-15H2,1,3-6H3.
What are the key properties of heptyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
heptyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate has a molecular weight of 384.52 g/mol, XLogP of 3.38, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is sourced from PubChem (CID 91722437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).