3-methyl-2-(tetradecanoylamino)pentanoic acid

C20H39NO3 — CID 13002787

IUPAC3-methyl-2-(tetradecanoylamino)pentanoic acid
SMILESCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C20H39NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-18(22)21-19(20(23)24)17(3)5-2/h17,19H,4-16H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyLWMMDGGPZGXAJP-UHFFFAOYSA-N
MW341.54 g/mol
LogP5.30
Rot. Bonds16

About 3-methyl-2-(tetradecanoylamino)pentanoic acid

3-methyl-2-(tetradecanoylamino)pentanoic acid (PubChem CID 13002787) has the molecular formula C20H39NO3 and a molecular weight of 341.54 g/mol. Its IUPAC name is 3-methyl-2-(tetradecanoylamino)pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-(tetradecanoylamino)pentanoic acid
PubChem CID13002787
Molecular FormulaC20H39NO3
Molecular Weight341.54 g/mol
Exact Mass341.29
IUPAC Name3-methyl-2-(tetradecanoylamino)pentanoic acid
SMILESCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C20H39NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-18(22)21-19(20(23)24)17(3)5-2/h17,19H,4-16H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyLWMMDGGPZGXAJP-UHFFFAOYSA-N
XLogP5.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-2-(tetradecanoylamino)pentanoic acid 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

(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid
CID 90103267
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876
2-(henicosanoylamino)-3-methylpentanoic acid
CID 11690720
2-[[(Z)-dodec-5-enoyl]amino]-3-methylpentanoic acid
CID 59782266
3-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]pentanoic acid
CID 156963047
(2S)-3-methyl-2-(13-methyltetradecanoylamino)pentanoic acid
CID 87871301
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
3-hydroxy-2-(icosanoylamino)butanoic acid
CID 18762052

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(tetradecanoylamino)pentanoic acid?
The IUPAC name of 3-methyl-2-(tetradecanoylamino)pentanoic acid (CID 13002787) is 3-methyl-2-(tetradecanoylamino)pentanoic acid.
What is the SMILES notation for 3-methyl-2-(tetradecanoylamino)pentanoic acid?
The canonical SMILES for 3-methyl-2-(tetradecanoylamino)pentanoic acid is CCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)CC.
What is the InChIKey of 3-methyl-2-(tetradecanoylamino)pentanoic acid?
The InChIKey is LWMMDGGPZGXAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-18(22)21-19(20(23)24)17(3)5-2/h17,19H,4-16H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 3-methyl-2-(tetradecanoylamino)pentanoic acid?
3-methyl-2-(tetradecanoylamino)pentanoic acid has a molecular weight of 341.54 g/mol, XLogP of 5.30, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(tetradecanoylamino)pentanoic acid is sourced from PubChem (CID 13002787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).