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

C23H37NO3 — CID 125183521

IUPAC(2S)-2-[[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
SMILESCCCCC/C=C/C/C=C/C/C=C\C/C=C/CCCC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C23H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)24-21(2)23(26)27/h7-8,10-11,13-14,16-17,21H,3-6,9,12,15,18-20H2,1-2H3,(H,24,25)(H,26,27)/b8-7+,11-10+,14-13-,17-16+/t21-/m0/s1
InChIKeyZECSOKFEQQDUCP-XRVJLNLASA-N
MW375.55 g/mol
LogP5.72
Rot. Bonds16

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

(2S)-2-[[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid (PubChem CID 125183521) has the molecular formula C23H37NO3 and a molecular weight of 375.55 g/mol. Its IUPAC name is (2S)-2-[[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
PubChem CID125183521
Molecular FormulaC23H37NO3
Molecular Weight375.55 g/mol
Exact Mass375.28
IUPAC Name(2S)-2-[[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
SMILESCCCCC/C=C/C/C=C/C/C=C\C/C=C/CCCC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C23H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)24-21(2)23(26)27/h7-8,10-11,13-14,16-17,21H,3-6,9,12,15,18-20H2,1-2H3,(H,24,25)(H,26,27)/b8-7+,11-10+,14-13-,17-16+/t21-/m0/s1
InChIKeyZECSOKFEQQDUCP-XRVJLNLASA-N
XLogP5.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.55
LogP ≤ 55.72
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'}

Analyze (2S)-2-[[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]propanoic 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
2-(hexanoylamino)propanoic acid
CID 2828500
(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
(2S)-2-(icosa-5,8,11,14-tetraenoylamino)pentanedioic acid
CID 164519597
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid
CID 44612681
3-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]pentanoic acid
CID 156963047
(2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid
CID 171116894
(2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-methylbutanoic acid
CID 171117103
methyl (2S)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoate
CID 86583928
5-(ethylamino)-2-(octadeca-9,12-dienoylamino)-5-oxopentanoic acid
CID 154049490
hydrogen peroxide;icosa-5,8,11,14-tetraenoic acid
CID 173088002
(5Z,8E,11E,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 122652036

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid (CID 125183521) is (2S)-2-[[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid is CCCCC/C=C/C/C=C/C/C=C\C/C=C/CCCC(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid?
The InChIKey is ZECSOKFEQQDUCP-XRVJLNLASA-N. The full InChI is InChI=1S/C23H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)24-21(2)23(26)27/h7-8,10-11,13-14,16-17,21H,3-6,9,12,15,18-20H2,1-2H3,(H,24,25)(H,26,27)/b8-7+,11-10+,14-13-,17-16+/t21-/m0/s1.
What are the key properties of (2S)-2-[[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid?
(2S)-2-[[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid has a molecular weight of 375.55 g/mol, XLogP of 5.72, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid is sourced from PubChem (CID 125183521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).