methyl 5-(4-methoxybutylamino)-5-oxopentanoate

C11H21NO4 — CID 87688310

IUPACmethyl 5-(4-methoxybutylamino)-5-oxopentanoate
SMILESCOCCCCNC(=O)CCCC(=O)OC
InChIInChI=1S/C11H21NO4/c1-15-9-4-3-8-12-10(13)6-5-7-11(14)16-2/h3-9H2,1-2H3,(H,12,13)
InChIKeyDSZDESLUGZIZNC-UHFFFAOYSA-N
MW231.29 g/mol
LogP0.87
Rot. Bonds9

About methyl 5-(4-methoxybutylamino)-5-oxopentanoate

methyl 5-(4-methoxybutylamino)-5-oxopentanoate (PubChem CID 87688310) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is methyl 5-(4-methoxybutylamino)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(4-methoxybutylamino)-5-oxopentanoate
PubChem CID87688310
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Namemethyl 5-(4-methoxybutylamino)-5-oxopentanoate
SMILESCOCCCCNC(=O)CCCC(=O)OC
InChIInChI=1S/C11H21NO4/c1-15-9-4-3-8-12-10(13)6-5-7-11(14)16-2/h3-9H2,1-2H3,(H,12,13)
InChIKeyDSZDESLUGZIZNC-UHFFFAOYSA-N
XLogP0.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
5-(5-methoxypentanoylamino)pentanoic acid
CID 119234359
5-methoxy-N-(2-methoxyethyl)pentanamide
CID 58281484
6-(hexanoylamino)-N-(7-methoxyheptyl)hexanamide
CID 170966383
2-methoxy-N-(6-methoxyhexyl)acetamide
CID 177338017
methyl 4-[(4-methoxy-4-oxobutyl)amino]-4-oxobutanoate
CID 108808749
methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate
CID 22088707
methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 10-(octadecanoylamino)decanoate
CID 54073329
methyl 6-(nonanoylamino)hexanoate
CID 43423430
methyl 4-methoxybutanoate
CID 542317
N,N'-bis(2-methoxyethyl)hexanediamide
CID 2933923

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-methoxybutylamino)-5-oxopentanoate?
The IUPAC name of methyl 5-(4-methoxybutylamino)-5-oxopentanoate (CID 87688310) is methyl 5-(4-methoxybutylamino)-5-oxopentanoate.
What is the SMILES notation for methyl 5-(4-methoxybutylamino)-5-oxopentanoate?
The canonical SMILES for methyl 5-(4-methoxybutylamino)-5-oxopentanoate is COCCCCNC(=O)CCCC(=O)OC.
What is the InChIKey of methyl 5-(4-methoxybutylamino)-5-oxopentanoate?
The InChIKey is DSZDESLUGZIZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-15-9-4-3-8-12-10(13)6-5-7-11(14)16-2/h3-9H2,1-2H3,(H,12,13).
What are the key properties of methyl 5-(4-methoxybutylamino)-5-oxopentanoate?
methyl 5-(4-methoxybutylamino)-5-oxopentanoate has a molecular weight of 231.29 g/mol, XLogP of 0.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methoxybutylamino)-5-oxopentanoate is sourced from PubChem (CID 87688310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).