[(2S)-2-amino-3-hydroxypropanoyl] (E)-octadec-11-enoate

C21H39NO4 — CID 168953345

IUPAC[(2S)-2-amino-3-hydroxypropanoyl] (E)-octadec-11-enoate
SMILESCCCCCC/C=C/CCCCCCCCCC(=O)OC(=O)[C@@H](N)CO
InChIInChI=1S/C21H39NO4/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/h7-8,19,23H,2-6,9-18,22H2,1H3/b8-7+/t19-/m0/s1
InChIKeyKMNSXLGZMYWFDV-UCFODXPJSA-N
MW369.55 g/mol
LogP4.41
Rot. Bonds17

About [(2S)-2-amino-3-hydroxypropanoyl] (E)-octadec-11-enoate

[(2S)-2-amino-3-hydroxypropanoyl] (E)-octadec-11-enoate (PubChem CID 168953345) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is [(2S)-2-amino-3-hydroxypropanoyl] (E)-octadec-11-enoate.

Molecular Properties

Compound Name[(2S)-2-amino-3-hydroxypropanoyl] (E)-octadec-11-enoate
PubChem CID168953345
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Name[(2S)-2-amino-3-hydroxypropanoyl] (E)-octadec-11-enoate
SMILESCCCCCC/C=C/CCCCCCCCCC(=O)OC(=O)[C@@H](N)CO
InChIInChI=1S/C21H39NO4/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/h7-8,19,23H,2-6,9-18,22H2,1H3/b8-7+/t19-/m0/s1
InChIKeyKMNSXLGZMYWFDV-UCFODXPJSA-N
XLogP4.41
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 54.41
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'}

Analyze [(2S)-2-amino-3-hydroxypropanoyl] (E)-octadec-11-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-2-amino-3-hydroxypropanoyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 168953351
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
octadec-9-enoyl octadec-9-enoate;urea
CID 173452979
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate
CID 134587557
2-bromopropanoyl octadec-9-enoate
CID 173459100
[(2R)-3-[(2S)-2-amino-3-hydroxypropanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 91333113
10-hydroxydecanoyl octadec-9-enoate
CID 154118243
calcium;hydride;2-hydroxypropanoyl (Z)-octadec-9-enoate
CID 174485858

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-hydroxypropanoyl] (E)-octadec-11-enoate?
The IUPAC name of [(2S)-2-amino-3-hydroxypropanoyl] (E)-octadec-11-enoate (CID 168953345) is [(2S)-2-amino-3-hydroxypropanoyl] (E)-octadec-11-enoate.
What is the SMILES notation for [(2S)-2-amino-3-hydroxypropanoyl] (E)-octadec-11-enoate?
The canonical SMILES for [(2S)-2-amino-3-hydroxypropanoyl] (E)-octadec-11-enoate is CCCCCC/C=C/CCCCCCCCCC(=O)OC(=O)[C@@H](N)CO.
What is the InChIKey of [(2S)-2-amino-3-hydroxypropanoyl] (E)-octadec-11-enoate?
The InChIKey is KMNSXLGZMYWFDV-UCFODXPJSA-N. The full InChI is InChI=1S/C21H39NO4/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/h7-8,19,23H,2-6,9-18,22H2,1H3/b8-7+/t19-/m0/s1.
What are the key properties of [(2S)-2-amino-3-hydroxypropanoyl] (E)-octadec-11-enoate?
[(2S)-2-amino-3-hydroxypropanoyl] (E)-octadec-11-enoate has a molecular weight of 369.55 g/mol, XLogP of 4.41, 17 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] (E)-octadec-11-enoate is sourced from PubChem (CID 168953345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).