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

C19H34N2O5 — CID 91722429

IUPAChexyl 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)OCCCCCC
InChIInChI=1S/C19H34N2O5/c1-7-9-11-12-14-25-18(23)16(4)20(5)17(22)15(3)21(6)19(24)26-13-10-8-2/h8,15-16H,2,7,9-14H2,1,3-6H3
InChIKeyCNQDNEOADCGHDK-UHFFFAOYSA-N
MW370.49 g/mol
LogP2.99
Rot. Bonds12

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

hexyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (PubChem CID 91722429) has the molecular formula C19H34N2O5 and a molecular weight of 370.49 g/mol. Its IUPAC name is hexyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.

Molecular Properties

Compound Namehexyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
PubChem CID91722429
Molecular FormulaC19H34N2O5
Molecular Weight370.49 g/mol
Exact Mass370.25
IUPAC Namehexyl 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)OCCCCCC
InChIInChI=1S/C19H34N2O5/c1-7-9-11-12-14-25-18(23)16(4)20(5)17(22)15(3)21(6)19(24)26-13-10-8-2/h8,15-16H,2,7,9-14H2,1,3-6H3
InChIKeyCNQDNEOADCGHDK-UHFFFAOYSA-N
XLogP2.99
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.99
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 hexyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The IUPAC name of hexyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (CID 91722429) is hexyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.
What is the SMILES notation for hexyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The canonical SMILES for hexyl 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)OCCCCCC.
What is the InChIKey of hexyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The InChIKey is CNQDNEOADCGHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O5/c1-7-9-11-12-14-25-18(23)16(4)20(5)17(22)15(3)21(6)19(24)26-13-10-8-2/h8,15-16H,2,7,9-14H2,1,3-6H3.
What are the key properties of hexyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
hexyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate has a molecular weight of 370.49 g/mol, XLogP of 2.99, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is sourced from PubChem (CID 91722429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).