methyl 4-[6-[(4-methoxy-4-oxobutanoyl)amino]hexylamino]-4-oxobutanoate

C16H28N2O6 — CID 3318103

IUPACmethyl 4-[6-[(4-methoxy-4-oxobutanoyl)amino]hexylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCCCCCCNC(=O)CCC(=O)OC
InChIInChI=1S/C16H28N2O6/c1-23-15(21)9-7-13(19)17-11-5-3-4-6-12-18-14(20)8-10-16(22)24-2/h3-12H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyLMWZZHGMCDAEGA-UHFFFAOYSA-N
MW344.41 g/mol
LogP0.69
Rot. Bonds13

About methyl 4-[6-[(4-methoxy-4-oxobutanoyl)amino]hexylamino]-4-oxobutanoate

methyl 4-[6-[(4-methoxy-4-oxobutanoyl)amino]hexylamino]-4-oxobutanoate (PubChem CID 3318103) has the molecular formula C16H28N2O6 and a molecular weight of 344.41 g/mol. Its IUPAC name is methyl 4-[6-[(4-methoxy-4-oxobutanoyl)amino]hexylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[6-[(4-methoxy-4-oxobutanoyl)amino]hexylamino]-4-oxobutanoate
PubChem CID3318103
Molecular FormulaC16H28N2O6
Molecular Weight344.41 g/mol
Exact Mass344.19
IUPAC Namemethyl 4-[6-[(4-methoxy-4-oxobutanoyl)amino]hexylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCCCCCCNC(=O)CCC(=O)OC
InChIInChI=1S/C16H28N2O6/c1-23-15(21)9-7-13(19)17-11-5-3-4-6-12-18-14(20)8-10-16(22)24-2/h3-12H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyLMWZZHGMCDAEGA-UHFFFAOYSA-N
XLogP0.69
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 methyl 4-[6-[(4-methoxy-4-oxobutanoyl)amino]hexylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[6-[(4-methoxy-4-oxobutanoyl)amino]hexylamino]-4-oxobutanoate (CID 3318103) is methyl 4-[6-[(4-methoxy-4-oxobutanoyl)amino]hexylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[6-[(4-methoxy-4-oxobutanoyl)amino]hexylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[6-[(4-methoxy-4-oxobutanoyl)amino]hexylamino]-4-oxobutanoate is COC(=O)CCC(=O)NCCCCCCNC(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-[6-[(4-methoxy-4-oxobutanoyl)amino]hexylamino]-4-oxobutanoate?
The InChIKey is LMWZZHGMCDAEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O6/c1-23-15(21)9-7-13(19)17-11-5-3-4-6-12-18-14(20)8-10-16(22)24-2/h3-12H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of methyl 4-[6-[(4-methoxy-4-oxobutanoyl)amino]hexylamino]-4-oxobutanoate?
methyl 4-[6-[(4-methoxy-4-oxobutanoyl)amino]hexylamino]-4-oxobutanoate has a molecular weight of 344.41 g/mol, XLogP of 0.69, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[(4-methoxy-4-oxobutanoyl)amino]hexylamino]-4-oxobutanoate is sourced from PubChem (CID 3318103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).