[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate

C26H43NO2 — CID 24894063

IUPAC[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)[C@@H](N)c1ccccc1
InChIInChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29-26(28)25(27)24-21-18-17-19-22-24/h9-10,17-19,21-22,25H,2-8,11-16,20,23,27H2,1H3/b10-9-/t25-/m0/s1
InChIKeyJQEZBXXVQRGJQR-JRUKXMRZSA-N
MW401.64 g/mol
LogP7.27
Rot. Bonds18

About [(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate

[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate (PubChem CID 24894063) has the molecular formula C26H43NO2 and a molecular weight of 401.64 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate
PubChem CID24894063
Molecular FormulaC26H43NO2
Molecular Weight401.64 g/mol
Exact Mass401.33
IUPAC Name[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)[C@@H](N)c1ccccc1
InChIInChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29-26(28)25(27)24-21-18-17-19-22-24/h9-10,17-19,21-22,25H,2-8,11-16,20,23,27H2,1H3/b10-9-/t25-/m0/s1
InChIKeyJQEZBXXVQRGJQR-JRUKXMRZSA-N
XLogP7.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.64
LogP ≤ 57.27
H-Bond Donors ≤ 51
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

(Z)-octadec-9-en-1-ol;[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate;hydrochloride
CID 68979385
dihexyl 2-phenylpropanedioate
CID 19931020
2-butoxyethyl (2R)-2-amino-2-phenylacetate
CID 61302671
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929
2-nonadec-9-enoxycarbonylbenzoic acid
CID 66690884
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
hexyl (2R)-2-phenylbutanoate
CID 10729236
octyl (2R)-2-bromo-2-phenylacetate
CID 101234895
nonyl 2-phenylbutanoate
CID 91710335
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786
pentyl (2S)-2-phenylpropanoate
CID 70845237
[(Z)-octadec-9-enyl] 2-sulfanylbenzoate
CID 70399691

Frequently Asked Questions

What is the IUPAC name of [(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate?
The IUPAC name of [(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate (CID 24894063) is [(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate.
What is the SMILES notation for [(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate?
The canonical SMILES for [(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate is CCCCCCCC/C=C\CCCCCCCCOC(=O)[C@@H](N)c1ccccc1.
What is the InChIKey of [(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate?
The InChIKey is JQEZBXXVQRGJQR-JRUKXMRZSA-N. The full InChI is InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29-26(28)25(27)24-21-18-17-19-22-24/h9-10,17-19,21-22,25H,2-8,11-16,20,23,27H2,1H3/b10-9-/t25-/m0/s1.
What are the key properties of [(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate?
[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate has a molecular weight of 401.64 g/mol, XLogP of 7.27, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate is sourced from PubChem (CID 24894063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).