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

C23H40N2O4 — CID 76970188

IUPAC(2S)-5-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxopentanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C23H40N2O4/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/h6-7,9-10,20H,2-5,8,11-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)/b7-6-,10-9-/t20-/m0/s1
InChIKeyHDRFYISWHFCNJB-GSNKCQISSA-N
MW408.58 g/mol
LogP4.63
Rot. Bonds19

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

(2S)-5-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxopentanoic acid (PubChem CID 76970188) has the molecular formula C23H40N2O4 and a molecular weight of 408.58 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxopentanoic acid
PubChem CID76970188
Molecular FormulaC23H40N2O4
Molecular Weight408.58 g/mol
Exact Mass408.30
IUPAC Name(2S)-5-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxopentanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C23H40N2O4/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/h6-7,9-10,20H,2-5,8,11-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)/b7-6-,10-9-/t20-/m0/s1
InChIKeyHDRFYISWHFCNJB-GSNKCQISSA-N
XLogP4.63
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.63
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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Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxopentanoic acid (CID 76970188) is (2S)-5-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxopentanoic acid is CCCCC/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)-octadeca-9,12-dienoyl]amino]-5-oxopentanoic acid?
The InChIKey is HDRFYISWHFCNJB-GSNKCQISSA-N. The full InChI is InChI=1S/C23H40N2O4/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/h6-7,9-10,20H,2-5,8,11-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)/b7-6-,10-9-/t20-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxopentanoic acid has a molecular weight of 408.58 g/mol, XLogP of 4.63, 19 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)-octadeca-9,12-dienoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 76970188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).