(2S)-2-(icosa-5,8,11,14-tetraenoylamino)pentanedioic acid

C25H39NO5 — CID 164519597

IUPAC(2S)-2-(icosa-5,8,11,14-tetraenoylamino)pentanedioic acid
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C25H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)26-22(25(30)31)20-21-24(28)29/h6-7,9-10,12-13,15-16,22H,2-5,8,11,14,17-21H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t22-/m0/s1
InChIKeyIQKGZNHDNWUCTC-QFIPXVFZSA-N
MW433.59 g/mol
LogP5.57
Rot. Bonds19

About (2S)-2-(icosa-5,8,11,14-tetraenoylamino)pentanedioic acid

(2S)-2-(icosa-5,8,11,14-tetraenoylamino)pentanedioic acid (PubChem CID 164519597) has the molecular formula C25H39NO5 and a molecular weight of 433.59 g/mol. Its IUPAC name is (2S)-2-(icosa-5,8,11,14-tetraenoylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(icosa-5,8,11,14-tetraenoylamino)pentanedioic acid
PubChem CID164519597
Molecular FormulaC25H39NO5
Molecular Weight433.59 g/mol
Exact Mass433.28
IUPAC Name(2S)-2-(icosa-5,8,11,14-tetraenoylamino)pentanedioic acid
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C25H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)26-22(25(30)31)20-21-24(28)29/h6-7,9-10,12-13,15-16,22H,2-5,8,11,14,17-21H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t22-/m0/s1
InChIKeyIQKGZNHDNWUCTC-QFIPXVFZSA-N
XLogP5.57
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 55.57
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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Related Compounds

3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
CID 5283390
5-(ethylamino)-2-(octadeca-9,12-dienoylamino)-5-oxopentanoic acid
CID 154049490
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
sodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride
CID 173283992
5-amino-2-(nonadec-9-enoylamino)-5-oxopentanoic acid
CID 123328300

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(icosa-5,8,11,14-tetraenoylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(icosa-5,8,11,14-tetraenoylamino)pentanedioic acid (CID 164519597) is (2S)-2-(icosa-5,8,11,14-tetraenoylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(icosa-5,8,11,14-tetraenoylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(icosa-5,8,11,14-tetraenoylamino)pentanedioic acid is CCCCCC=CCC=CCC=CCC=CCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(icosa-5,8,11,14-tetraenoylamino)pentanedioic acid?
The InChIKey is IQKGZNHDNWUCTC-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)26-22(25(30)31)20-21-24(28)29/h6-7,9-10,12-13,15-16,22H,2-5,8,11,14,17-21H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t22-/m0/s1.
What are the key properties of (2S)-2-(icosa-5,8,11,14-tetraenoylamino)pentanedioic acid?
(2S)-2-(icosa-5,8,11,14-tetraenoylamino)pentanedioic acid has a molecular weight of 433.59 g/mol, XLogP of 5.57, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(icosa-5,8,11,14-tetraenoylamino)pentanedioic acid is sourced from PubChem (CID 164519597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).