methyl 4-[[2-(octanoylamino)acetyl]amino]butanoate

C15H28N2O4 — CID 146388718

IUPACmethyl 4-[[2-(octanoylamino)acetyl]amino]butanoate
SMILESCCCCCCCC(=O)NCC(=O)NCCCC(=O)OC
InChIInChI=1S/C15H28N2O4/c1-3-4-5-6-7-9-13(18)17-12-14(19)16-11-8-10-15(20)21-2/h3-12H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyOECDPVAYBRNSLM-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.53
Rot. Bonds12

About methyl 4-[[2-(octanoylamino)acetyl]amino]butanoate

methyl 4-[[2-(octanoylamino)acetyl]amino]butanoate (PubChem CID 146388718) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is methyl 4-[[2-(octanoylamino)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(octanoylamino)acetyl]amino]butanoate
PubChem CID146388718
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Namemethyl 4-[[2-(octanoylamino)acetyl]amino]butanoate
SMILESCCCCCCCC(=O)NCC(=O)NCCCC(=O)OC
InChIInChI=1S/C15H28N2O4/c1-3-4-5-6-7-9-13(18)17-12-14(19)16-11-8-10-15(20)21-2/h3-12H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyOECDPVAYBRNSLM-UHFFFAOYSA-N
XLogP1.53
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.53
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-(tridecanoylamino)butanoate
CID 101398455
methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 6-(nonanoylamino)hexanoate
CID 43423430
methyl 10-(octadecanoylamino)decanoate
CID 54073329
methyl 4-(octadec-9-enoylamino)butanoate
CID 154051875
N-[2-(nonylamino)-2-oxoethyl]decanamide
CID 166872339
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
potassium;hydride;methyl 3-(dodecanoylamino)propanoate
CID 174895394
methyl 4-(hexylamino)-4-oxobutanoate
CID 108797523
2-[4-(octanoylamino)butanoylamino]acetic acid
CID 170428184
sodium;hydride;methyl 2-(dodecanoylamino)acetate
CID 175291448
N-dodecylhexanamide
CID 3362981

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(octanoylamino)acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-(octanoylamino)acetyl]amino]butanoate (CID 146388718) is methyl 4-[[2-(octanoylamino)acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-(octanoylamino)acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-(octanoylamino)acetyl]amino]butanoate is CCCCCCCC(=O)NCC(=O)NCCCC(=O)OC.
What is the InChIKey of methyl 4-[[2-(octanoylamino)acetyl]amino]butanoate?
The InChIKey is OECDPVAYBRNSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-3-4-5-6-7-9-13(18)17-12-14(19)16-11-8-10-15(20)21-2/h3-12H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of methyl 4-[[2-(octanoylamino)acetyl]amino]butanoate?
methyl 4-[[2-(octanoylamino)acetyl]amino]butanoate has a molecular weight of 300.40 g/mol, XLogP of 1.53, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(octanoylamino)acetyl]amino]butanoate is sourced from PubChem (CID 146388718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).