2-methylpropyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate

C18H34N2O5 — CID 91718606

IUPAC2-methylpropyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate
SMILESCCCCC(NC(=O)OC)C(=O)NC(CCCC)C(=O)OCC(C)C
InChIInChI=1S/C18H34N2O5/c1-6-8-10-14(20-18(23)24-5)16(21)19-15(11-9-7-2)17(22)25-12-13(3)4/h13-15H,6-12H2,1-5H3,(H,19,21)(H,20,23)
InChIKeyYNKGTNCRXOTWKL-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.78
Rot. Bonds12

About 2-methylpropyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate

2-methylpropyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate (PubChem CID 91718606) has the molecular formula C18H34N2O5 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-methylpropyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate
PubChem CID91718606
Molecular FormulaC18H34N2O5
Molecular Weight358.48 g/mol
Exact Mass358.25
IUPAC Name2-methylpropyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate
SMILESCCCCC(NC(=O)OC)C(=O)NC(CCCC)C(=O)OCC(C)C
InChIInChI=1S/C18H34N2O5/c1-6-8-10-14(20-18(23)24-5)16(21)19-15(11-9-7-2)17(22)25-12-13(3)4/h13-15H,6-12H2,1-5H3,(H,19,21)(H,20,23)
InChIKeyYNKGTNCRXOTWKL-UHFFFAOYSA-N
XLogP2.78
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate?
The IUPAC name of 2-methylpropyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate (CID 91718606) is 2-methylpropyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate.
What is the SMILES notation for 2-methylpropyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate?
The canonical SMILES for 2-methylpropyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate is CCCCC(NC(=O)OC)C(=O)NC(CCCC)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate?
The InChIKey is YNKGTNCRXOTWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O5/c1-6-8-10-14(20-18(23)24-5)16(21)19-15(11-9-7-2)17(22)25-12-13(3)4/h13-15H,6-12H2,1-5H3,(H,19,21)(H,20,23).
What are the key properties of 2-methylpropyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate?
2-methylpropyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate has a molecular weight of 358.48 g/mol, XLogP of 2.78, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[2-(methoxycarbonylamino)hexanoylamino]hexanoate is sourced from PubChem (CID 91718606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).