[(2S)-2-amino-3-hydroxypropanoyl] (9Z,12Z)-octadeca-9,12-dienoate

C21H37NO4 — CID 168953351

IUPAC[(2S)-2-amino-3-hydroxypropanoyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(=O)[C@@H](N)CO
InChIInChI=1S/C21H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)26-21(25)19(22)18-23/h6-7,9-10,19,23H,2-5,8,11-18,22H2,1H3/b7-6-,10-9-/t19-/m0/s1
InChIKeyLBZSBXLNKBFRNK-YRUZJVEHSA-N
MW367.53 g/mol
LogP4.19
Rot. Bonds16

About [(2S)-2-amino-3-hydroxypropanoyl] (9Z,12Z)-octadeca-9,12-dienoate

[(2S)-2-amino-3-hydroxypropanoyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 168953351) has the molecular formula C21H37NO4 and a molecular weight of 367.53 g/mol. Its IUPAC name is [(2S)-2-amino-3-hydroxypropanoyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(2S)-2-amino-3-hydroxypropanoyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID168953351
Molecular FormulaC21H37NO4
Molecular Weight367.53 g/mol
Exact Mass367.27
IUPAC Name[(2S)-2-amino-3-hydroxypropanoyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(=O)[C@@H](N)CO
InChIInChI=1S/C21H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)26-21(25)19(22)18-23/h6-7,9-10,19,23H,2-5,8,11-18,22H2,1H3/b7-6-,10-9-/t19-/m0/s1
InChIKeyLBZSBXLNKBFRNK-YRUZJVEHSA-N
XLogP4.19
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-amino-3-hydroxypropanoyl] (E)-octadec-11-enoate
CID 168953345
[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 87579236
[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 14636330
sodium (4S)-4-amino-5-[(Z)-octadec-9-enoyl]oxy-5-oxopentanoate
CID 140782213
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
(2-amino-3-phenylpropanoyl) (Z)-octadec-9-enoate
CID 118354702
[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate
CID 175476714
[(2R)-2,3-dihydroxypropyl] octadeca-9,12-dienoate
CID 162909302
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
octadecanoyl (9Z,12Z)-32-methyltritriaconta-9,12-dienoate
CID 141045889

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-hydroxypropanoyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [(2S)-2-amino-3-hydroxypropanoyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 168953351) is [(2S)-2-amino-3-hydroxypropanoyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [(2S)-2-amino-3-hydroxypropanoyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [(2S)-2-amino-3-hydroxypropanoyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(=O)[C@@H](N)CO.
What is the InChIKey of [(2S)-2-amino-3-hydroxypropanoyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is LBZSBXLNKBFRNK-YRUZJVEHSA-N. The full InChI is InChI=1S/C21H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)26-21(25)19(22)18-23/h6-7,9-10,19,23H,2-5,8,11-18,22H2,1H3/b7-6-,10-9-/t19-/m0/s1.
What are the key properties of [(2S)-2-amino-3-hydroxypropanoyl] (9Z,12Z)-octadeca-9,12-dienoate?
[(2S)-2-amino-3-hydroxypropanoyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 367.53 g/mol, XLogP of 4.19, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-hydroxypropanoyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 168953351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).