2-(hexadecanoylamino)-3-methylbutanoic acid

C21H41NO3 — CID 3687398

IUPAC2-(hexadecanoylamino)-3-methylbutanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)22-20(18(2)3)21(24)25/h18,20H,4-17H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyOGLNTVZUARMGNY-UHFFFAOYSA-N
MW355.56 g/mol
LogP5.69
Rot. Bonds17

About 2-(hexadecanoylamino)-3-methylbutanoic acid

2-(hexadecanoylamino)-3-methylbutanoic acid (PubChem CID 3687398) has the molecular formula C21H41NO3 and a molecular weight of 355.56 g/mol. Its IUPAC name is 2-(hexadecanoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(hexadecanoylamino)-3-methylbutanoic acid
PubChem CID3687398
Molecular FormulaC21H41NO3
Molecular Weight355.56 g/mol
Exact Mass355.31
IUPAC Name2-(hexadecanoylamino)-3-methylbutanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)22-20(18(2)3)21(24)25/h18,20H,4-17H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyOGLNTVZUARMGNY-UHFFFAOYSA-N
XLogP5.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.56
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
sodium;hydride;(2S)-3-methyl-2-(tetradecanoylamino)butanoic acid
CID 174755034
3-hydroxy-2-(icosanoylamino)butanoic acid
CID 18762052
3-hydroxy-2-(octadecanoylamino)butanoic acid
CID 5033246
(2S)-3-hydroxy-2-(tetradecanoylamino)butanoic acid
CID 90103155
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
(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

Frequently Asked Questions

What is the IUPAC name of 2-(hexadecanoylamino)-3-methylbutanoic acid?
The IUPAC name of 2-(hexadecanoylamino)-3-methylbutanoic acid (CID 3687398) is 2-(hexadecanoylamino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(hexadecanoylamino)-3-methylbutanoic acid?
The canonical SMILES for 2-(hexadecanoylamino)-3-methylbutanoic acid is CCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-(hexadecanoylamino)-3-methylbutanoic acid?
The InChIKey is OGLNTVZUARMGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)22-20(18(2)3)21(24)25/h18,20H,4-17H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 2-(hexadecanoylamino)-3-methylbutanoic acid?
2-(hexadecanoylamino)-3-methylbutanoic acid has a molecular weight of 355.56 g/mol, XLogP of 5.69, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecanoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 3687398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).