methyl (Z)-12-[(2-aminoacetyl)amino]octadec-9-enoate

C21H40N2O3 — CID 14655913

IUPACmethyl (Z)-12-[(2-aminoacetyl)amino]octadec-9-enoate
SMILESCCCCCCC(C/C=C\CCCCCCCC(=O)OC)NC(=O)CN
InChIInChI=1S/C21H40N2O3/c1-3-4-5-12-15-19(23-20(24)18-22)16-13-10-8-6-7-9-11-14-17-21(25)26-2/h10,13,19H,3-9,11-12,14-18,22H2,1-2H3,(H,23,24)/b13-10-
InChIKeyNZEKJBWMRJXDTD-RAXLEYEMSA-N
MW368.56 g/mol
LogP4.25
Rot. Bonds17

About methyl (Z)-12-[(2-aminoacetyl)amino]octadec-9-enoate

methyl (Z)-12-[(2-aminoacetyl)amino]octadec-9-enoate (PubChem CID 14655913) has the molecular formula C21H40N2O3 and a molecular weight of 368.56 g/mol. Its IUPAC name is methyl (Z)-12-[(2-aminoacetyl)amino]octadec-9-enoate.

Molecular Properties

Compound Namemethyl (Z)-12-[(2-aminoacetyl)amino]octadec-9-enoate
PubChem CID14655913
Molecular FormulaC21H40N2O3
Molecular Weight368.56 g/mol
Exact Mass368.30
IUPAC Namemethyl (Z)-12-[(2-aminoacetyl)amino]octadec-9-enoate
SMILESCCCCCCC(C/C=C\CCCCCCCC(=O)OC)NC(=O)CN
InChIInChI=1S/C21H40N2O3/c1-3-4-5-12-15-19(23-20(24)18-22)16-13-10-8-6-7-9-11-14-17-21(25)26-2/h10,13,19H,3-9,11-12,14-18,22H2,1-2H3,(H,23,24)/b13-10-
InChIKeyNZEKJBWMRJXDTD-RAXLEYEMSA-N
XLogP4.25
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.56
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (Z)-12-[(2-aminoacetyl)amino]octadec-9-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-12-[(2-aminoacetyl)amino]octadec-9-enoate?
The IUPAC name of methyl (Z)-12-[(2-aminoacetyl)amino]octadec-9-enoate (CID 14655913) is methyl (Z)-12-[(2-aminoacetyl)amino]octadec-9-enoate.
What is the SMILES notation for methyl (Z)-12-[(2-aminoacetyl)amino]octadec-9-enoate?
The canonical SMILES for methyl (Z)-12-[(2-aminoacetyl)amino]octadec-9-enoate is CCCCCCC(C/C=C\CCCCCCCC(=O)OC)NC(=O)CN.
What is the InChIKey of methyl (Z)-12-[(2-aminoacetyl)amino]octadec-9-enoate?
The InChIKey is NZEKJBWMRJXDTD-RAXLEYEMSA-N. The full InChI is InChI=1S/C21H40N2O3/c1-3-4-5-12-15-19(23-20(24)18-22)16-13-10-8-6-7-9-11-14-17-21(25)26-2/h10,13,19H,3-9,11-12,14-18,22H2,1-2H3,(H,23,24)/b13-10-.
What are the key properties of methyl (Z)-12-[(2-aminoacetyl)amino]octadec-9-enoate?
methyl (Z)-12-[(2-aminoacetyl)amino]octadec-9-enoate has a molecular weight of 368.56 g/mol, XLogP of 4.25, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-12-[(2-aminoacetyl)amino]octadec-9-enoate is sourced from PubChem (CID 14655913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).