methyl 4-[[3-(butylamino)-3-oxopropyl]amino]-4-oxobutanoate

C12H22N2O4 — CID 159597212

IUPACmethyl 4-[[3-(butylamino)-3-oxopropyl]amino]-4-oxobutanoate
SMILESCCCCNC(=O)CCNC(=O)CCC(=O)OC
InChIInChI=1S/C12H22N2O4/c1-3-4-8-13-11(16)7-9-14-10(15)5-6-12(17)18-2/h3-9H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyMRKZTUSGVXPTGP-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.36
Rot. Bonds9

About methyl 4-[[3-(butylamino)-3-oxopropyl]amino]-4-oxobutanoate

methyl 4-[[3-(butylamino)-3-oxopropyl]amino]-4-oxobutanoate (PubChem CID 159597212) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 4-[[3-(butylamino)-3-oxopropyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[3-(butylamino)-3-oxopropyl]amino]-4-oxobutanoate
PubChem CID159597212
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Namemethyl 4-[[3-(butylamino)-3-oxopropyl]amino]-4-oxobutanoate
SMILESCCCCNC(=O)CCNC(=O)CCC(=O)OC
InChIInChI=1S/C12H22N2O4/c1-3-4-8-13-11(16)7-9-14-10(15)5-6-12(17)18-2/h3-9H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyMRKZTUSGVXPTGP-UHFFFAOYSA-N
XLogP0.36
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.36
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

methyl 4-(hexylamino)-4-oxobutanoate
CID 108797523
methyl 4-[(4-methoxy-4-oxobutyl)amino]-4-oxobutanoate
CID 108808749
methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 6-(nonanoylamino)hexanoate
CID 43423430
methyl 10-(octadecanoylamino)decanoate
CID 54073329
methyl 4-(tridecanoylamino)butanoate
CID 101398455
potassium;hydride;methyl 3-(dodecanoylamino)propanoate
CID 174895394
4-(dodecylamino)-4-oxobutaneperoxoic acid
CID 88608291
methyl 3-[[2-(butylamino)-2-oxoethyl]-methylamino]propanoate
CID 62010683
N'-(3-butoxypropyl)-N-butylbutanediamide
CID 4602776
methyl 4-[[2-(octanoylamino)acetyl]amino]butanoate
CID 146388718
N'-butylbutanediamide
CID 12550556

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(butylamino)-3-oxopropyl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[3-(butylamino)-3-oxopropyl]amino]-4-oxobutanoate (CID 159597212) is methyl 4-[[3-(butylamino)-3-oxopropyl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[3-(butylamino)-3-oxopropyl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[3-(butylamino)-3-oxopropyl]amino]-4-oxobutanoate is CCCCNC(=O)CCNC(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-[[3-(butylamino)-3-oxopropyl]amino]-4-oxobutanoate?
The InChIKey is MRKZTUSGVXPTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-3-4-8-13-11(16)7-9-14-10(15)5-6-12(17)18-2/h3-9H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of methyl 4-[[3-(butylamino)-3-oxopropyl]amino]-4-oxobutanoate?
methyl 4-[[3-(butylamino)-3-oxopropyl]amino]-4-oxobutanoate has a molecular weight of 258.32 g/mol, XLogP of 0.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(butylamino)-3-oxopropyl]amino]-4-oxobutanoate is sourced from PubChem (CID 159597212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).