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'}

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Related Compounds

13-n-Heptanamidotridec-8(Z)-enoic acid
CID 44235171
14-(n-Hexylamino)-14-oxotetradec-8(Z)-enoic acid
CID 44235175
Methyl 14-(3-n-butylureido)tetradec-8(Z)-enoate
CID 45267095
(11Z)-16-[[2-(Methylamino)-2-oxoacetyl]amino]-11-hexadecenoic Acid
CID 46852951
(2S)-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid
CID 135239984
2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoate
CID 66556109
(2R)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid;hydrochloride
CID 155547990
methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride
CID 155549500
(2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid;hydrochloride
CID 155566448
13-(2-(n-Butylamino)-2-oxoacetamido)tridec-8(Z)-enoic acid
CID 44234918
(z)-N-(hexadec-9-enoyl)alanine methyl ester
CID 145949512
N,O-dioleoylethanolamine
CID 71768174

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).