3-hydroxy-2-[[(6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoyl]amino]propanoic acid

C23H37NO4 — CID 44592753

IUPAC3-hydroxy-2-[[(6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoyl]amino]propanoic acid
SMILESCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)24-21(20-25)23(27)28/h5-6,8-9,11-12,14-15,21,25H,2-4,7,10,13,16-20H2,1H3,(H,24,26)(H,27,28)/b6-5+,9-8+,12-11+,15-14+
InChIKeyBKRDQIYHSUYVRL-SFYIKTPXSA-N
MW391.55 g/mol
LogP4.69
Rot. Bonds17

About 3-hydroxy-2-[[(6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoyl]amino]propanoic acid

3-hydroxy-2-[[(6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoyl]amino]propanoic acid (PubChem CID 44592753) has the molecular formula C23H37NO4 and a molecular weight of 391.55 g/mol. Its IUPAC name is 3-hydroxy-2-[[(6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[(6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoyl]amino]propanoic acid
PubChem CID44592753
Molecular FormulaC23H37NO4
Molecular Weight391.55 g/mol
Exact Mass391.27
IUPAC Name3-hydroxy-2-[[(6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoyl]amino]propanoic acid
SMILESCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)24-21(20-25)23(27)28/h5-6,8-9,11-12,14-15,21,25H,2-4,7,10,13,16-20H2,1H3,(H,24,26)(H,27,28)/b6-5+,9-8+,12-11+,15-14+
InChIKeyBKRDQIYHSUYVRL-SFYIKTPXSA-N
XLogP4.69
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.55
LogP ≤ 54.69
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,12E,15E)-icosa-6,9,12,15-tetraenoyl]amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[[(6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoyl]amino]propanoic acid (CID 44592753) is 3-hydroxy-2-[[(6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoyl]amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[(6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoyl]amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[[(6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoyl]amino]propanoic acid is CCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)NC(CO)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[[(6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoyl]amino]propanoic acid?
The InChIKey is BKRDQIYHSUYVRL-SFYIKTPXSA-N. The full InChI is InChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)24-21(20-25)23(27)28/h5-6,8-9,11-12,14-15,21,25H,2-4,7,10,13,16-20H2,1H3,(H,24,26)(H,27,28)/b6-5+,9-8+,12-11+,15-14+.
What are the key properties of 3-hydroxy-2-[[(6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoyl]amino]propanoic acid?
3-hydroxy-2-[[(6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoyl]amino]propanoic acid has a molecular weight of 391.55 g/mol, XLogP of 4.69, 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,12E,15E)-icosa-6,9,12,15-tetraenoyl]amino]propanoic acid is sourced from PubChem (CID 44592753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).