methyl 4-(tridecanoylamino)butanoate

C18H35NO3 — CID 101398455

IUPACmethyl 4-(tridecanoylamino)butanoate
SMILESCCCCCCCCCCCCC(=O)NCCCC(=O)OC
InChIInChI=1S/C18H35NO3/c1-3-4-5-6-7-8-9-10-11-12-14-17(20)19-16-13-15-18(21)22-2/h3-16H2,1-2H3,(H,19,20)
InChIKeyWQCQEKGZXSFQHB-UHFFFAOYSA-N
MW313.48 g/mol
LogP4.37
Rot. Bonds15

About methyl 4-(tridecanoylamino)butanoate

methyl 4-(tridecanoylamino)butanoate (PubChem CID 101398455) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is methyl 4-(tridecanoylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(tridecanoylamino)butanoate
PubChem CID101398455
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC Namemethyl 4-(tridecanoylamino)butanoate
SMILESCCCCCCCCCCCCC(=O)NCCCC(=O)OC
InChIInChI=1S/C18H35NO3/c1-3-4-5-6-7-8-9-10-11-12-14-17(20)19-16-13-15-18(21)22-2/h3-16H2,1-2H3,(H,19,20)
InChIKeyWQCQEKGZXSFQHB-UHFFFAOYSA-N
XLogP4.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 6-(nonanoylamino)hexanoate
CID 43423430
methyl 10-(octadecanoylamino)decanoate
CID 54073329
methyl 4-[[2-(octanoylamino)acetyl]amino]butanoate
CID 146388718
methyl 4-(octadec-9-enoylamino)butanoate
CID 154051875
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
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[3-(triacontanoylamino)propyl]triacontanamide
CID 89373214
N-nonyltridecanamide
CID 154228217

Frequently Asked Questions

What is the IUPAC name of methyl 4-(tridecanoylamino)butanoate?
The IUPAC name of methyl 4-(tridecanoylamino)butanoate (CID 101398455) is methyl 4-(tridecanoylamino)butanoate.
What is the SMILES notation for methyl 4-(tridecanoylamino)butanoate?
The canonical SMILES for methyl 4-(tridecanoylamino)butanoate is CCCCCCCCCCCCC(=O)NCCCC(=O)OC.
What is the InChIKey of methyl 4-(tridecanoylamino)butanoate?
The InChIKey is WQCQEKGZXSFQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO3/c1-3-4-5-6-7-8-9-10-11-12-14-17(20)19-16-13-15-18(21)22-2/h3-16H2,1-2H3,(H,19,20).
What are the key properties of methyl 4-(tridecanoylamino)butanoate?
methyl 4-(tridecanoylamino)butanoate has a molecular weight of 313.48 g/mol, XLogP of 4.37, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(tridecanoylamino)butanoate is sourced from PubChem (CID 101398455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).