pentyl 2-[[2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate

C20H36N2O5 — CID 91722492

IUPACpentyl 2-[[2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
SMILESC=COC(=O)N(C)C(C(=O)N(C)C(C(=O)OCCCCC)C(C)C)C(C)C
InChIInChI=1S/C20H36N2O5/c1-9-11-12-13-27-19(24)17(15(5)6)21(7)18(23)16(14(3)4)22(8)20(25)26-10-2/h10,14-17H,2,9,11-13H2,1,3-8H3
InChIKeyLYQKPQFXPHEWRG-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.44
Rot. Bonds11

About pentyl 2-[[2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate

pentyl 2-[[2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate (PubChem CID 91722492) has the molecular formula C20H36N2O5 and a molecular weight of 384.52 g/mol. Its IUPAC name is pentyl 2-[[2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namepentyl 2-[[2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
PubChem CID91722492
Molecular FormulaC20H36N2O5
Molecular Weight384.52 g/mol
Exact Mass384.26
IUPAC Namepentyl 2-[[2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
SMILESC=COC(=O)N(C)C(C(=O)N(C)C(C(=O)OCCCCC)C(C)C)C(C)C
InChIInChI=1S/C20H36N2O5/c1-9-11-12-13-27-19(24)17(15(5)6)21(7)18(23)16(14(3)4)22(8)20(25)26-10-2/h10,14-17H,2,9,11-13H2,1,3-8H3
InChIKeyLYQKPQFXPHEWRG-UHFFFAOYSA-N
XLogP3.44
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl 2-[[2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
The IUPAC name of pentyl 2-[[2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate (CID 91722492) is pentyl 2-[[2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate.
What is the SMILES notation for pentyl 2-[[2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
The canonical SMILES for pentyl 2-[[2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate is C=COC(=O)N(C)C(C(=O)N(C)C(C(=O)OCCCCC)C(C)C)C(C)C.
What is the InChIKey of pentyl 2-[[2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
The InChIKey is LYQKPQFXPHEWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O5/c1-9-11-12-13-27-19(24)17(15(5)6)21(7)18(23)16(14(3)4)22(8)20(25)26-10-2/h10,14-17H,2,9,11-13H2,1,3-8H3.
What are the key properties of pentyl 2-[[2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
pentyl 2-[[2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate has a molecular weight of 384.52 g/mol, XLogP of 3.44, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[[2-[ethenoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate is sourced from PubChem (CID 91722492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).