(2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanedioic acid

C27H39NO5 — CID 52922058

IUPAC(2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanedioic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C27H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29)28-24(27(32)33)22-23-26(30)31/h3-4,6-7,9-10,12-13,15-16,18-19,24H,2,5,8,11,14,17,20-23H2,1H3,(H,28,29)(H,30,31)(H,32,33)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t24-/m0/s1
InChIKeyNMAOXADCTJAFFT-PJEZTNATSA-N
MW457.61 g/mol
LogP5.90
Rot. Bonds19

About (2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanedioic acid

(2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanedioic acid (PubChem CID 52922058) has the molecular formula C27H39NO5 and a molecular weight of 457.61 g/mol. Its IUPAC name is (2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanedioic acid
PubChem CID52922058
Molecular FormulaC27H39NO5
Molecular Weight457.61 g/mol
Exact Mass457.28
IUPAC Name(2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanedioic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C27H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29)28-24(27(32)33)22-23-26(30)31/h3-4,6-7,9-10,12-13,15-16,18-19,24H,2,5,8,11,14,17,20-23H2,1H3,(H,28,29)(H,30,31)(H,32,33)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t24-/m0/s1
InChIKeyNMAOXADCTJAFFT-PJEZTNATSA-N
XLogP5.90
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-Oleoyl glutamine
CID 52922072
N-arachidonoyl alanine
CID 40846579
Glutamic acid linoleamide
CID 6444189
Potassium Undecylenoyl Glutamate
CID 71587686
N-((9Z)-1-Oxo-9-octadecen-1-yl)-L-glutamic acid
CID 6913738
N-Arachidonoyl leucine
CID 52922066
N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-L-glutamic acid
CID 134822212
(2R)-2-[[(Z)-octadec-9-enoyl]amino]pentanedioic acid
CID 135240008
N-(9,12-octadecadienoyl)-glutamine
CID 76970188
N-linolenoyl glutamic acid
CID 100937251
Sodium oleoyl glutamate
CID 23675461
(2R)-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoyl]amino]pentanedioic acid
CID 10090255

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanedioic acid (CID 52922058) is (2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanedioic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanedioic acid?
The InChIKey is NMAOXADCTJAFFT-PJEZTNATSA-N. The full InChI is InChI=1S/C27H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29)28-24(27(32)33)22-23-26(30)31/h3-4,6-7,9-10,12-13,15-16,18-19,24H,2,5,8,11,14,17,20-23H2,1H3,(H,28,29)(H,30,31)(H,32,33)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t24-/m0/s1.
What are the key properties of (2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanedioic acid?
(2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanedioic acid has a molecular weight of 457.61 g/mol, XLogP of 5.90, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentanedioic acid is sourced from PubChem (CID 52922058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).