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

C21H37NO4 — CID 44592715

IUPAC3-hydroxy-2-[[(6E,9E)-octadeca-6,9-dienoyl]amino]propanoic acid
SMILESCCCCCCCC/C=C/C/C=C/CCCCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C21H37NO4/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/h9-10,12-13,19,23H,2-8,11,14-18H2,1H3,(H,22,24)(H,25,26)/b10-9+,13-12+
InChIKeyBVQUNEXLCHZSHB-OKLKQMLOSA-N
MW367.53 g/mol
LogP4.36
Rot. Bonds17

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

3-hydroxy-2-[[(6E,9E)-octadeca-6,9-dienoyl]amino]propanoic acid (PubChem CID 44592715) has the molecular formula C21H37NO4 and a molecular weight of 367.53 g/mol. Its IUPAC name is 3-hydroxy-2-[[(6E,9E)-octadeca-6,9-dienoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[(6E,9E)-octadeca-6,9-dienoyl]amino]propanoic acid
PubChem CID44592715
Molecular FormulaC21H37NO4
Molecular Weight367.53 g/mol
Exact Mass367.27
IUPAC Name3-hydroxy-2-[[(6E,9E)-octadeca-6,9-dienoyl]amino]propanoic acid
SMILESCCCCCCCC/C=C/C/C=C/CCCCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C21H37NO4/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/h9-10,12-13,19,23H,2-8,11,14-18H2,1H3,(H,22,24)(H,25,26)/b10-9+,13-12+
InChIKeyBVQUNEXLCHZSHB-OKLKQMLOSA-N
XLogP4.36
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 54.36
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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[(6E,9E)-octadeca-6,9-dienoyl]amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[[(6E,9E)-octadeca-6,9-dienoyl]amino]propanoic acid (CID 44592715) is 3-hydroxy-2-[[(6E,9E)-octadeca-6,9-dienoyl]amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[(6E,9E)-octadeca-6,9-dienoyl]amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[[(6E,9E)-octadeca-6,9-dienoyl]amino]propanoic acid is CCCCCCCC/C=C/C/C=C/CCCCC(=O)NC(CO)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[[(6E,9E)-octadeca-6,9-dienoyl]amino]propanoic acid?
The InChIKey is BVQUNEXLCHZSHB-OKLKQMLOSA-N. The full InChI is InChI=1S/C21H37NO4/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/h9-10,12-13,19,23H,2-8,11,14-18H2,1H3,(H,22,24)(H,25,26)/b10-9+,13-12+.
What are the key properties of 3-hydroxy-2-[[(6E,9E)-octadeca-6,9-dienoyl]amino]propanoic acid?
3-hydroxy-2-[[(6E,9E)-octadeca-6,9-dienoyl]amino]propanoic acid has a molecular weight of 367.53 g/mol, XLogP of 4.36, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[(6E,9E)-octadeca-6,9-dienoyl]amino]propanoic acid is sourced from PubChem (CID 44592715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).