3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoic acid

C21H35NO4 — CID 44592751

IUPAC3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoic acid
SMILESCCCCCCCC/C=C/C/C=C/C/C=C/CC(=O)NC(CO)C(=O)O
InChIInChI=1S/C21H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h9-10,12-13,15-16,19,23H,2-8,11,14,17-18H2,1H3,(H,22,24)(H,25,26)/b10-9+,13-12+,16-15+
InChIKeyBUQMWPRMMMHOTH-WYTUUNCASA-N
MW365.51 g/mol
LogP4.14
Rot. Bonds16

About 3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoic acid

3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoic acid (PubChem CID 44592751) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is 3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoic acid
PubChem CID44592751
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Name3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoic acid
SMILESCCCCCCCC/C=C/C/C=C/C/C=C/CC(=O)NC(CO)C(=O)O
InChIInChI=1S/C21H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h9-10,12-13,15-16,19,23H,2-8,11,14,17-18H2,1H3,(H,22,24)(H,25,26)/b10-9+,13-12+,16-15+
InChIKeyBUQMWPRMMMHOTH-WYTUUNCASA-N
XLogP4.14
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 54.14
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'}

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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
N-[(2S,3R)-1,3-dihydroxyoctadec-5-en-2-yl]tetracosa-3,6-dienamide
CID 154573440
(2S)-2-(hexadecanoylamino)-3-hydroxypropanoic acid
CID 6453686
(2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid
CID 171116894
2-[[2-[9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxyoctadecanoylamino]acetyl]amino]-3-hydroxypropanoic acid
CID 164501325
(2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid;hydrate
CID 71347237
2-[[2-[[(Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxytetracos-13-enoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 164504218
methyl (2S)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoate
CID 86583928
(2S)-2-(icosa-5,8,11,14-tetraenoylamino)pentanedioic acid
CID 164519597
2-(octadec-9-enoylamino)butanoic acid
CID 85040613
5-(ethylamino)-2-(octadeca-9,12-dienoylamino)-5-oxopentanoic acid
CID 154049490

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoic acid (CID 44592751) is 3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoic acid is CCCCCCCC/C=C/C/C=C/C/C=C/CC(=O)NC(CO)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoic acid?
The InChIKey is BUQMWPRMMMHOTH-WYTUUNCASA-N. The full InChI is InChI=1S/C21H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h9-10,12-13,15-16,19,23H,2-8,11,14,17-18H2,1H3,(H,22,24)(H,25,26)/b10-9+,13-12+,16-15+.
What are the key properties of 3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoic acid?
3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoic acid has a molecular weight of 365.51 g/mol, XLogP of 4.14, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoic acid is sourced from PubChem (CID 44592751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).