(2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoic acid

C23H42N2O4 — CID 52922072

IUPAC(2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C23H42N2O4/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/h9-10,20H,2-8,11-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)/b10-9-/t20-/m0/s1
InChIKeyZHVSXWCIYWYBQP-QJRAZLAKSA-N
MW410.60 g/mol
LogP4.86
Rot. Bonds20

About (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoic acid (PubChem CID 52922072) has the molecular formula C23H42N2O4 and a molecular weight of 410.60 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoic acid
PubChem CID52922072
Molecular FormulaC23H42N2O4
Molecular Weight410.60 g/mol
Exact Mass410.31
IUPAC Name(2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C23H42N2O4/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/h9-10,20H,2-8,11-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)/b10-9-/t20-/m0/s1
InChIKeyZHVSXWCIYWYBQP-QJRAZLAKSA-N
XLogP4.86
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 54.86
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-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoic acid (CID 52922072) is (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoic acid?
The InChIKey is ZHVSXWCIYWYBQP-QJRAZLAKSA-N. The full InChI is InChI=1S/C23H42N2O4/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/h9-10,20H,2-8,11-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)/b10-9-/t20-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoic acid has a molecular weight of 410.60 g/mol, XLogP of 4.86, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 52922072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).