2-(dodecanoylamino)-3-phenylpropanoic acid

C21H33NO3 — CID 14509918

IUPAC2-(dodecanoylamino)-3-phenylpropanoic acid
SMILESCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H33NO3/c1-2-3-4-5-6-7-8-9-13-16-20(23)22-19(21(24)25)17-18-14-11-10-12-15-18/h10-12,14-15,19H,2-9,13,16-17H2,1H3,(H,22,23)(H,24,25)
InChIKeyRKQUHHNIJVGMIG-UHFFFAOYSA-N
MW347.50 g/mol
LogP4.72
Rot. Bonds14

About 2-(dodecanoylamino)-3-phenylpropanoic acid

2-(dodecanoylamino)-3-phenylpropanoic acid (PubChem CID 14509918) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is 2-(dodecanoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(dodecanoylamino)-3-phenylpropanoic acid
PubChem CID14509918
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name2-(dodecanoylamino)-3-phenylpropanoic acid
SMILESCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H33NO3/c1-2-3-4-5-6-7-8-9-13-16-20(23)22-19(21(24)25)17-18-14-11-10-12-15-18/h10-12,14-15,19H,2-9,13,16-17H2,1H3,(H,22,23)(H,24,25)
InChIKeyRKQUHHNIJVGMIG-UHFFFAOYSA-N
XLogP4.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.72
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

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
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
(2S)-2-[[(2S)-3-methyl-2-(octanoylamino)butanoyl]amino]-3-phenylpropanoic acid
CID 139697253

Frequently Asked Questions

What is the IUPAC name of 2-(dodecanoylamino)-3-phenylpropanoic acid?
The IUPAC name of 2-(dodecanoylamino)-3-phenylpropanoic acid (CID 14509918) is 2-(dodecanoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(dodecanoylamino)-3-phenylpropanoic acid?
The canonical SMILES for 2-(dodecanoylamino)-3-phenylpropanoic acid is CCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(dodecanoylamino)-3-phenylpropanoic acid?
The InChIKey is RKQUHHNIJVGMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-2-3-4-5-6-7-8-9-13-16-20(23)22-19(21(24)25)17-18-14-11-10-12-15-18/h10-12,14-15,19H,2-9,13,16-17H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-(dodecanoylamino)-3-phenylpropanoic acid?
2-(dodecanoylamino)-3-phenylpropanoic acid has a molecular weight of 347.50 g/mol, XLogP of 4.72, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dodecanoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 14509918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).