2-(hexadecanoylamino)-3-naphthalen-1-ylpropanoic acid

C29H43NO3 — CID 23093240

IUPAC2-(hexadecanoylamino)-3-naphthalen-1-ylpropanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC(Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C29H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-28(31)30-27(29(32)33)23-25-20-17-19-24-18-15-16-21-26(24)25/h15-21,27H,2-14,22-23H2,1H3,(H,30,31)(H,32,33)
InChIKeyPXMOSEIUSJFTST-UHFFFAOYSA-N
MW453.67 g/mol
LogP7.43
Rot. Bonds18

About 2-(hexadecanoylamino)-3-naphthalen-1-ylpropanoic acid

2-(hexadecanoylamino)-3-naphthalen-1-ylpropanoic acid (PubChem CID 23093240) has the molecular formula C29H43NO3 and a molecular weight of 453.67 g/mol. Its IUPAC name is 2-(hexadecanoylamino)-3-naphthalen-1-ylpropanoic acid.

Molecular Properties

Compound Name2-(hexadecanoylamino)-3-naphthalen-1-ylpropanoic acid
PubChem CID23093240
Molecular FormulaC29H43NO3
Molecular Weight453.67 g/mol
Exact Mass453.32
IUPAC Name2-(hexadecanoylamino)-3-naphthalen-1-ylpropanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC(Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C29H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-28(31)30-27(29(32)33)23-25-20-17-19-24-18-15-16-21-26(24)25/h15-21,27H,2-14,22-23H2,1H3,(H,30,31)(H,32,33)
InChIKeyPXMOSEIUSJFTST-UHFFFAOYSA-N
XLogP7.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 57.43
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)-2-(6-hydroxyhexanoylamino)-3-naphthalen-1-ylpropanoic acid
CID 68734772
(2S)-2-amino-7-(dodecanoylamino)-4-methyl-8-naphthalen-1-yl-6-oxooctanoic acid
CID 146421445
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
CID 160842704
CID 160842704
sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
CID 174967996
sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
CID 175251451
3-naphthalen-2-yl-2-(nonanoylamino)propanoic acid
CID 139753327

Frequently Asked Questions

What is the IUPAC name of 2-(hexadecanoylamino)-3-naphthalen-1-ylpropanoic acid?
The IUPAC name of 2-(hexadecanoylamino)-3-naphthalen-1-ylpropanoic acid (CID 23093240) is 2-(hexadecanoylamino)-3-naphthalen-1-ylpropanoic acid.
What is the SMILES notation for 2-(hexadecanoylamino)-3-naphthalen-1-ylpropanoic acid?
The canonical SMILES for 2-(hexadecanoylamino)-3-naphthalen-1-ylpropanoic acid is CCCCCCCCCCCCCCCC(=O)NC(Cc1cccc2ccccc12)C(=O)O.
What is the InChIKey of 2-(hexadecanoylamino)-3-naphthalen-1-ylpropanoic acid?
The InChIKey is PXMOSEIUSJFTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-28(31)30-27(29(32)33)23-25-20-17-19-24-18-15-16-21-26(24)25/h15-21,27H,2-14,22-23H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 2-(hexadecanoylamino)-3-naphthalen-1-ylpropanoic acid?
2-(hexadecanoylamino)-3-naphthalen-1-ylpropanoic acid has a molecular weight of 453.67 g/mol, XLogP of 7.43, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecanoylamino)-3-naphthalen-1-ylpropanoic acid is sourced from PubChem (CID 23093240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).