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

C21H38N2O5 — CID 91722430

IUPACoctyl 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)OCCCCCCCC
InChIInChI=1S/C21H38N2O5/c1-7-9-11-12-13-14-16-27-20(25)18(4)22(5)19(24)17(3)23(6)21(26)28-15-10-8-2/h8,17-18H,2,7,9-16H2,1,3-6H3
InChIKeyVGHUQSGXPYHHDH-UHFFFAOYSA-N
MW398.54 g/mol
LogP3.77
Rot. Bonds14

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

octyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (PubChem CID 91722430) has the molecular formula C21H38N2O5 and a molecular weight of 398.54 g/mol. Its IUPAC name is octyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.

Molecular Properties

Compound Nameoctyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
PubChem CID91722430
Molecular FormulaC21H38N2O5
Molecular Weight398.54 g/mol
Exact Mass398.28
IUPAC Nameoctyl 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)OCCCCCCCC
InChIInChI=1S/C21H38N2O5/c1-7-9-11-12-13-14-16-27-20(25)18(4)22(5)19(24)17(3)23(6)21(26)28-15-10-8-2/h8,17-18H,2,7,9-16H2,1,3-6H3
InChIKeyVGHUQSGXPYHHDH-UHFFFAOYSA-N
XLogP3.77
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 53.77
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 octyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The IUPAC name of octyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (CID 91722430) is octyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.
What is the SMILES notation for octyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The canonical SMILES for octyl 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)OCCCCCCCC.
What is the InChIKey of octyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The InChIKey is VGHUQSGXPYHHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O5/c1-7-9-11-12-13-14-16-27-20(25)18(4)22(5)19(24)17(3)23(6)21(26)28-15-10-8-2/h8,17-18H,2,7,9-16H2,1,3-6H3.
What are the key properties of octyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
octyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate has a molecular weight of 398.54 g/mol, XLogP of 3.77, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is sourced from PubChem (CID 91722430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).