(2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid

C29H45NO4 — CID 6709846

IUPAC(2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid
SMILESCCCCCC=CCC=CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C29H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)30-27(29(33)34)24-25-20-22-26(31)23-21-25/h6-7,9-10,20-23,27,31H,2-5,8,11-19,24H2,1H3,(H,30,32)(H,33,34)/t27-/m0/s1
InChIKeyJLNSXBPSDHLFFW-MHZLTWQESA-N
MW471.68 g/mol
LogP7.10
Rot. Bonds20

About (2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid (PubChem CID 6709846) has the molecular formula C29H45NO4 and a molecular weight of 471.68 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid
PubChem CID6709846
Molecular FormulaC29H45NO4
Molecular Weight471.68 g/mol
Exact Mass471.33
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid
SMILESCCCCCC=CCC=CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C29H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)30-27(29(33)34)24-25-20-22-26(31)23-21-25/h6-7,9-10,20-23,27,31H,2-5,8,11-19,24H2,1H3,(H,30,32)(H,33,34)/t27-/m0/s1
InChIKeyJLNSXBPSDHLFFW-MHZLTWQESA-N
XLogP7.10
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.68
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic 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

(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
(2S)-3-(3,4-dihydroxyphenyl)-2-[[(Z)-hexadec-9-enoyl]amino]propanoic acid
CID 171116762
(2S)-3-(3,4-dihydroxyphenyl)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
CID 171116777
(2S)-3-(4-hydroxyphenyl)-2-(pentadec-2-enoylamino)propanoic acid
CID 71418043
(2S)-3-(4-hydroxyphenyl)-2-(3-oxopentadecanoylamino)propanoic acid
CID 6709944
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
CID 160842704
CID 160842704
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61156802

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid (CID 6709846) is (2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid is CCCCCC=CCC=CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid?
The InChIKey is JLNSXBPSDHLFFW-MHZLTWQESA-N. The full InChI is InChI=1S/C29H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)30-27(29(33)34)24-25-20-22-26(31)23-21-25/h6-7,9-10,20-23,27,31H,2-5,8,11-19,24H2,1H3,(H,30,32)(H,33,34)/t27-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid has a molecular weight of 471.68 g/mol, XLogP of 7.10, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid is sourced from PubChem (CID 6709846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).