methyl 4-methyl-2-(tridecanoylamino)pentanoate

C20H39NO3 — CID 19368983

IUPACmethyl 4-methyl-2-(tridecanoylamino)pentanoate
SMILESCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C20H39NO3/c1-5-6-7-8-9-10-11-12-13-14-15-19(22)21-18(16-17(2)3)20(23)24-4/h17-18H,5-16H2,1-4H3,(H,21,22)
InChIKeyFOEDXYVKGPXDKW-UHFFFAOYSA-N
MW341.54 g/mol
LogP5.00
Rot. Bonds15

About methyl 4-methyl-2-(tridecanoylamino)pentanoate

methyl 4-methyl-2-(tridecanoylamino)pentanoate (PubChem CID 19368983) has the molecular formula C20H39NO3 and a molecular weight of 341.54 g/mol. Its IUPAC name is methyl 4-methyl-2-(tridecanoylamino)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(tridecanoylamino)pentanoate
PubChem CID19368983
Molecular FormulaC20H39NO3
Molecular Weight341.54 g/mol
Exact Mass341.29
IUPAC Namemethyl 4-methyl-2-(tridecanoylamino)pentanoate
SMILESCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C20H39NO3/c1-5-6-7-8-9-10-11-12-13-14-15-19(22)21-18(16-17(2)3)20(23)24-4/h17-18H,5-16H2,1-4H3,(H,21,22)
InChIKeyFOEDXYVKGPXDKW-UHFFFAOYSA-N
XLogP5.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-methyl-2-(tridecanoylamino)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate
CID 129080018
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833
methyl (2S)-4-methyl-2-[4-(methylamino)butanoylamino]pentanoate
CID 113358137
N-[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]dodecanamide
CID 101082096
dimethyl (2S)-2-(tridecanoylamino)butanedioate
CID 54435456
methyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate
CID 21122440
methyl (2S)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-4-methylpentanoate
CID 126722993
methyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate
CID 103954799
dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364151

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(tridecanoylamino)pentanoate?
The IUPAC name of methyl 4-methyl-2-(tridecanoylamino)pentanoate (CID 19368983) is methyl 4-methyl-2-(tridecanoylamino)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-(tridecanoylamino)pentanoate?
The canonical SMILES for methyl 4-methyl-2-(tridecanoylamino)pentanoate is CCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)OC.
What is the InChIKey of methyl 4-methyl-2-(tridecanoylamino)pentanoate?
The InChIKey is FOEDXYVKGPXDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO3/c1-5-6-7-8-9-10-11-12-13-14-15-19(22)21-18(16-17(2)3)20(23)24-4/h17-18H,5-16H2,1-4H3,(H,21,22).
What are the key properties of methyl 4-methyl-2-(tridecanoylamino)pentanoate?
methyl 4-methyl-2-(tridecanoylamino)pentanoate has a molecular weight of 341.54 g/mol, XLogP of 5.00, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(tridecanoylamino)pentanoate is sourced from PubChem (CID 19368983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).