2-(decanoylamino)-5-methoxypentanoic acid

C16H31NO4 — CID 81085342

IUPAC2-(decanoylamino)-5-methoxypentanoic acid
SMILESCCCCCCCCCC(=O)NC(CCCOC)C(=O)O
InChIInChI=1S/C16H31NO4/c1-3-4-5-6-7-8-9-12-15(18)17-14(16(19)20)11-10-13-21-2/h14H,3-13H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPKFFBVDELRMLSS-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.12
Rot. Bonds14

About 2-(decanoylamino)-5-methoxypentanoic acid

2-(decanoylamino)-5-methoxypentanoic acid (PubChem CID 81085342) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is 2-(decanoylamino)-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-(decanoylamino)-5-methoxypentanoic acid
PubChem CID81085342
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Name2-(decanoylamino)-5-methoxypentanoic acid
SMILESCCCCCCCCCC(=O)NC(CCCOC)C(=O)O
InChIInChI=1S/C16H31NO4/c1-3-4-5-6-7-8-9-12-15(18)17-14(16(19)20)11-10-13-21-2/h14H,3-13H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPKFFBVDELRMLSS-UHFFFAOYSA-N
XLogP3.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(heptanoylamino)-4-methoxybutanoic acid
CID 62479658
3-methoxy-2-(octanoylamino)propanoic acid
CID 81077297
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
5-methoxy-2-(propanoylamino)pentanoic acid
CID 81076989
(2S)-5-amino-2-(decanoylamino)pentanoic acid
CID 54420497
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
(2S)-2-(hexadecanoylamino)-4-hydroxybutanoic acid
CID 57494721
4-hydroxy-2-(nonanoylamino)butanoic acid
CID 61242764
(2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid
CID 54204964
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521

Frequently Asked Questions

What is the IUPAC name of 2-(decanoylamino)-5-methoxypentanoic acid?
The IUPAC name of 2-(decanoylamino)-5-methoxypentanoic acid (CID 81085342) is 2-(decanoylamino)-5-methoxypentanoic acid.
What is the SMILES notation for 2-(decanoylamino)-5-methoxypentanoic acid?
The canonical SMILES for 2-(decanoylamino)-5-methoxypentanoic acid is CCCCCCCCCC(=O)NC(CCCOC)C(=O)O.
What is the InChIKey of 2-(decanoylamino)-5-methoxypentanoic acid?
The InChIKey is PKFFBVDELRMLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-3-4-5-6-7-8-9-12-15(18)17-14(16(19)20)11-10-13-21-2/h14H,3-13H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-(decanoylamino)-5-methoxypentanoic acid?
2-(decanoylamino)-5-methoxypentanoic acid has a molecular weight of 301.43 g/mol, XLogP of 3.12, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(decanoylamino)-5-methoxypentanoic acid is sourced from PubChem (CID 81085342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).