(2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid

C23H38N2O4 — CID 20832333

IUPAC(2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C23H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26/h3-4,6-7,9-10,20H,2,5,8,11-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)/b4-3-,7-6-,10-9-/t20-/m0/s1
InChIKeyFEFAAEYMDHYUFL-IWFQAGGASA-N
MW406.57 g/mol
LogP4.41
Rot. Bonds18

About (2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid (PubChem CID 20832333) has the molecular formula C23H38N2O4 and a molecular weight of 406.57 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid
PubChem CID20832333
Molecular FormulaC23H38N2O4
Molecular Weight406.57 g/mol
Exact Mass406.28
IUPAC Name(2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C23H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26/h3-4,6-7,9-10,20H,2,5,8,11-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)/b4-3-,7-6-,10-9-/t20-/m0/s1
InChIKeyFEFAAEYMDHYUFL-IWFQAGGASA-N
XLogP4.41
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.41
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'}

Analyze (2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-5-amino-2-[[(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid
CID 100937252
(2S)-5-amino-2-[[(9Z,12Z)-17-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid
CID 11411342
(2S)-5-amino-2-[[(9Z,12Z,15Z)-17-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid
CID 11227734
(2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid
CID 171116793
5-amino-2-(nonadec-9-enoylamino)-5-oxopentanoic acid
CID 123328300
(2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid
CID 171116799
5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid
CID 156963106
(2S)-4-(diaminomethylideneamino)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]butanoic acid
CID 171116617
(2S)-5-amino-2-[[(9Z,12Z,15R,16R)-15,16-dihydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid
CID 101221944
5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid
CID 22096663
(2S)-5-amino-2-[[(9Z,12Z,15Z)-17-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid
CID 11445351
(2S)-5-amino-2-[[(9Z,12Z)-17-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid
CID 11388362

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid (CID 20832333) is (2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid?
The InChIKey is FEFAAEYMDHYUFL-IWFQAGGASA-N. The full InChI is InChI=1S/C23H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26/h3-4,6-7,9-10,20H,2,5,8,11-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)/b4-3-,7-6-,10-9-/t20-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid has a molecular weight of 406.57 g/mol, XLogP of 4.41, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 20832333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).