2-[[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxypropanoic acid

C25H37NO4 — CID 156963080

IUPAC2-[[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxypropanoic acid
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C25H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(28)26-23(22-27)25(29)30/h3-4,6-7,9-10,12-13,15-16,18-19,23,27H,2,5,8,11,14,17,20-22H2,1H3,(H,26,28)(H,29,30)/b4-3+,7-6+,10-9+,13-12+,16-15+,19-18+
InChIKeyXUVNWEALAJSOLD-SFGLVEFQSA-N
MW415.57 g/mol
LogP5.03
Rot. Bonds17

About 2-[[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxypropanoic acid

2-[[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxypropanoic acid (PubChem CID 156963080) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is 2-[[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxypropanoic acid
PubChem CID156963080
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name2-[[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxypropanoic acid
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C25H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(28)26-23(22-27)25(29)30/h3-4,6-7,9-10,12-13,15-16,18-19,23,27H,2,5,8,11,14,17,20-22H2,1H3,(H,26,28)(H,29,30)/b4-3+,7-6+,10-9+,13-12+,16-15+,19-18+
InChIKeyXUVNWEALAJSOLD-SFGLVEFQSA-N
XLogP5.03
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
CID 5283390
(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid
CID 171117019
methyl 2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4-methylpentanoate
CID 72539769
3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoic acid
CID 44592751
(2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid
CID 20832333
(5E,8E,11E,14E,17E)-N-(1-hydroxypropan-2-yl)icosa-5,8,11,14,17-pentaenamide
CID 171042572
2-[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-methylbutanoic acid
CID 122452849
(2S)-2-(hexadecanoylamino)-3-hydroxypropanoic acid
CID 6453686
3-hydroxy-2-(propanoylamino)propanoic acid
CID 11845678
(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid
CID 123461309
2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoic acid
CID 71617928
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 53374072

Frequently Asked Questions

What is the IUPAC name of 2-[[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxypropanoic acid (CID 156963080) is 2-[[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxypropanoic acid is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is XUVNWEALAJSOLD-SFGLVEFQSA-N. The full InChI is InChI=1S/C25H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(28)26-23(22-27)25(29)30/h3-4,6-7,9-10,12-13,15-16,18-19,23,27H,2,5,8,11,14,17,20-22H2,1H3,(H,26,28)(H,29,30)/b4-3+,7-6+,10-9+,13-12+,16-15+,19-18+.
What are the key properties of 2-[[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxypropanoic acid?
2-[[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 415.57 g/mol, XLogP of 5.03, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 156963080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).