hexyl 2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate

C21H40N2O5 — CID 91729787

IUPAChexyl 2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
SMILESCCCCCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OCCCCCC
InChIInChI=1S/C21H40N2O5/c1-7-9-11-13-15-27-20(25)18(4)22(5)19(24)17(3)23(6)21(26)28-16-14-12-10-8-2/h17-18H,7-16H2,1-6H3
InChIKeyRUIXDRIGPPUQHE-UHFFFAOYSA-N
MW400.56 g/mol
LogP3.99
Rot. Bonds14

About hexyl 2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate

hexyl 2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (PubChem CID 91729787) has the molecular formula C21H40N2O5 and a molecular weight of 400.56 g/mol. Its IUPAC name is hexyl 2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.

Molecular Properties

Compound Namehexyl 2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
PubChem CID91729787
Molecular FormulaC21H40N2O5
Molecular Weight400.56 g/mol
Exact Mass400.29
IUPAC Namehexyl 2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
SMILESCCCCCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OCCCCCC
InChIInChI=1S/C21H40N2O5/c1-7-9-11-13-15-27-20(25)18(4)22(5)19(24)17(3)23(6)21(26)28-16-14-12-10-8-2/h17-18H,7-16H2,1-6H3
InChIKeyRUIXDRIGPPUQHE-UHFFFAOYSA-N
XLogP3.99
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexyl 2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The IUPAC name of hexyl 2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (CID 91729787) is hexyl 2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.
What is the SMILES notation for hexyl 2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The canonical SMILES for hexyl 2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is CCCCCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OCCCCCC.
What is the InChIKey of hexyl 2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The InChIKey is RUIXDRIGPPUQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O5/c1-7-9-11-13-15-27-20(25)18(4)22(5)19(24)17(3)23(6)21(26)28-16-14-12-10-8-2/h17-18H,7-16H2,1-6H3.
What are the key properties of hexyl 2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
hexyl 2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate has a molecular weight of 400.56 g/mol, XLogP of 3.99, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[2-[hexoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is sourced from PubChem (CID 91729787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).