methyl 2,6-bis(hexanoylamino)hexanoate

C19H36N2O4 — CID 102032738

IUPACmethyl 2,6-bis(hexanoylamino)hexanoate
SMILESCCCCCC(=O)NCCCCC(NC(=O)CCCCC)C(=O)OC
InChIInChI=1S/C19H36N2O4/c1-4-6-8-13-17(22)20-15-11-10-12-16(19(24)25-3)21-18(23)14-9-7-5-2/h16H,4-15H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyLLJXCQCKPQKMEE-UHFFFAOYSA-N
MW356.51 g/mol
LogP3.09
Rot. Bonds15

About methyl 2,6-bis(hexanoylamino)hexanoate

methyl 2,6-bis(hexanoylamino)hexanoate (PubChem CID 102032738) has the molecular formula C19H36N2O4 and a molecular weight of 356.51 g/mol. Its IUPAC name is methyl 2,6-bis(hexanoylamino)hexanoate.

Molecular Properties

Compound Namemethyl 2,6-bis(hexanoylamino)hexanoate
PubChem CID102032738
Molecular FormulaC19H36N2O4
Molecular Weight356.51 g/mol
Exact Mass356.27
IUPAC Namemethyl 2,6-bis(hexanoylamino)hexanoate
SMILESCCCCCC(=O)NCCCCC(NC(=O)CCCCC)C(=O)OC
InChIInChI=1S/C19H36N2O4/c1-4-6-8-13-17(22)20-15-11-10-12-16(19(24)25-3)21-18(23)14-9-7-5-2/h16H,4-15H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyLLJXCQCKPQKMEE-UHFFFAOYSA-N
XLogP3.09
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
CID 18639397
methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114
methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride
CID 139747239
methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]hexanoate
CID 101257021
methyl 6-(dodecanoylamino)-2-[11-(3-methylimidazol-3-ium-1-yl)undecanoylamino]hexanoate
CID 101169751
N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide
CID 129160890
decyl (2S)-2-[[2-[[(2S)-1-decoxy-6-(dodecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoate
CID 12983000
dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
N-[1-amino-1-oxo-6-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]dodecanamide
CID 87060981

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-bis(hexanoylamino)hexanoate?
The IUPAC name of methyl 2,6-bis(hexanoylamino)hexanoate (CID 102032738) is methyl 2,6-bis(hexanoylamino)hexanoate.
What is the SMILES notation for methyl 2,6-bis(hexanoylamino)hexanoate?
The canonical SMILES for methyl 2,6-bis(hexanoylamino)hexanoate is CCCCCC(=O)NCCCCC(NC(=O)CCCCC)C(=O)OC.
What is the InChIKey of methyl 2,6-bis(hexanoylamino)hexanoate?
The InChIKey is LLJXCQCKPQKMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O4/c1-4-6-8-13-17(22)20-15-11-10-12-16(19(24)25-3)21-18(23)14-9-7-5-2/h16H,4-15H2,1-3H3,(H,20,22)(H,21,23).
What are the key properties of methyl 2,6-bis(hexanoylamino)hexanoate?
methyl 2,6-bis(hexanoylamino)hexanoate has a molecular weight of 356.51 g/mol, XLogP of 3.09, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-bis(hexanoylamino)hexanoate is sourced from PubChem (CID 102032738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).