(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]propanoic acid

C23H39NO2 — CID 87497359

IUPAC(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]propanoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCN[C@@H](C)C(=O)O
InChIInChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22(2)23(25)26/h7-8,10-11,13-14,16-17,22,24H,3-6,9,12,15,18-21H2,1-2H3,(H,25,26)/b8-7-,11-10-,14-13-,17-16-/t22-/m0/s1
InChIKeyZMBYGVKXTACGHR-AQNSPSBUSA-N
MW361.57 g/mol
LogP6.19
Rot. Bonds17

About (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]propanoic acid

(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]propanoic acid (PubChem CID 87497359) has the molecular formula C23H39NO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]propanoic acid
PubChem CID87497359
Molecular FormulaC23H39NO2
Molecular Weight361.57 g/mol
Exact Mass361.30
IUPAC Name(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]propanoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCN[C@@H](C)C(=O)O
InChIInChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22(2)23(25)26/h7-8,10-11,13-14,16-17,22,24H,3-6,9,12,15,18-21H2,1-2H3,(H,25,26)/b8-7-,11-10-,14-13-,17-16-/t22-/m0/s1
InChIKeyZMBYGVKXTACGHR-AQNSPSBUSA-N
XLogP6.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.57
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]propanoic acid (CID 87497359) is (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]propanoic acid is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCN[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]propanoic acid?
The InChIKey is ZMBYGVKXTACGHR-AQNSPSBUSA-N. The full InChI is InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22(2)23(25)26/h7-8,10-11,13-14,16-17,22,24H,3-6,9,12,15,18-21H2,1-2H3,(H,25,26)/b8-7-,11-10-,14-13-,17-16-/t22-/m0/s1.
What are the key properties of (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]propanoic acid?
(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]propanoic acid has a molecular weight of 361.57 g/mol, XLogP of 6.19, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]propanoic acid is sourced from PubChem (CID 87497359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).