(2S)-5-amino-2-[[(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid

C23H40N2O5 — CID 100937252

IUPAC(2S)-5-amino-2-[[(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid
SMILESCC(O)CCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C23H40N2O5/c1-19(26)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(28)25-20(23(29)30)17-18-21(24)27/h2-3,7,9,19-20,26H,4-6,8,10-18H2,1H3,(H2,24,27)(H,25,28)(H,29,30)/b3-2-,9-7-/t19?,20-/m0/s1
InChIKeyJPDHHIDMPUIHBY-YHIZTDPQSA-N
MW424.58 g/mol
LogP3.61
Rot. Bonds19

About (2S)-5-amino-2-[[(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid (PubChem CID 100937252) has the molecular formula C23H40N2O5 and a molecular weight of 424.58 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid
PubChem CID100937252
Molecular FormulaC23H40N2O5
Molecular Weight424.58 g/mol
Exact Mass424.29
IUPAC Name(2S)-5-amino-2-[[(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid
SMILESCC(O)CCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C23H40N2O5/c1-19(26)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(28)25-20(23(29)30)17-18-21(24)27/h2-3,7,9,19-20,26H,4-6,8,10-18H2,1H3,(H2,24,27)(H,25,28)(H,29,30)/b3-2-,9-7-/t19?,20-/m0/s1
InChIKeyJPDHHIDMPUIHBY-YHIZTDPQSA-N
XLogP3.61
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-17-hydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid
CID 20832333
(2S)-5-amino-2-[[(9Z,12Z,15R,16R)-15,16-dihydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid
CID 101221944
5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid
CID 156963106
(2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid
CID 171116799
5-amino-2-(nonadec-9-enoylamino)-5-oxopentanoic acid
CID 123328300
(2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid
CID 171116793
(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)-17-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid
CID 11388362
methyl (2S)-5-amino-2-[[(9Z,12Z,15Z)-17-hydroxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoate
CID 102572020
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,15Z)-17-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid
CID 11227734

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid (CID 100937252) is (2S)-5-amino-2-[[(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid is CC(O)CCC/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)-17-hydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid?
The InChIKey is JPDHHIDMPUIHBY-YHIZTDPQSA-N. The full InChI is InChI=1S/C23H40N2O5/c1-19(26)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(28)25-20(23(29)30)17-18-21(24)27/h2-3,7,9,19-20,26H,4-6,8,10-18H2,1H3,(H2,24,27)(H,25,28)(H,29,30)/b3-2-,9-7-/t19?,20-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid has a molecular weight of 424.58 g/mol, XLogP of 3.61, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 100937252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).