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

C22H42N2O3 — CID 14655915

IUPACmethyl (Z)-12-[[(2S)-2-aminopropanoyl]amino]octadec-9-enoate
SMILESCCCCCCC(C/C=C\CCCCCCCC(=O)OC)NC(=O)[C@H](C)N
InChIInChI=1S/C22H42N2O3/c1-4-5-6-13-16-20(24-22(26)19(2)23)17-14-11-9-7-8-10-12-15-18-21(25)27-3/h11,14,19-20H,4-10,12-13,15-18,23H2,1-3H3,(H,24,26)/b14-11-/t19-,20?/m0/s1
InChIKeyJFMNGPHJXVSSPJ-BUUODZMWSA-N
MW382.59 g/mol
LogP4.64
Rot. Bonds17

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

methyl (Z)-12-[[(2S)-2-aminopropanoyl]amino]octadec-9-enoate (PubChem CID 14655915) has the molecular formula C22H42N2O3 and a molecular weight of 382.59 g/mol. Its IUPAC name is methyl (Z)-12-[[(2S)-2-aminopropanoyl]amino]octadec-9-enoate.

Molecular Properties

Compound Namemethyl (Z)-12-[[(2S)-2-aminopropanoyl]amino]octadec-9-enoate
PubChem CID14655915
Molecular FormulaC22H42N2O3
Molecular Weight382.59 g/mol
Exact Mass382.32
IUPAC Namemethyl (Z)-12-[[(2S)-2-aminopropanoyl]amino]octadec-9-enoate
SMILESCCCCCCC(C/C=C\CCCCCCCC(=O)OC)NC(=O)[C@H](C)N
InChIInChI=1S/C22H42N2O3/c1-4-5-6-13-16-20(24-22(26)19(2)23)17-14-11-9-7-8-10-12-15-18-21(25)27-3/h11,14,19-20H,4-10,12-13,15-18,23H2,1-3H3,(H,24,26)/b14-11-/t19-,20?/m0/s1
InChIKeyJFMNGPHJXVSSPJ-BUUODZMWSA-N
XLogP4.64
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.59
LogP ≤ 54.64
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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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-12-[[(2S)-2-aminopropanoyl]amino]octadec-9-enoate?
The IUPAC name of methyl (Z)-12-[[(2S)-2-aminopropanoyl]amino]octadec-9-enoate (CID 14655915) is methyl (Z)-12-[[(2S)-2-aminopropanoyl]amino]octadec-9-enoate.
What is the SMILES notation for methyl (Z)-12-[[(2S)-2-aminopropanoyl]amino]octadec-9-enoate?
The canonical SMILES for methyl (Z)-12-[[(2S)-2-aminopropanoyl]amino]octadec-9-enoate is CCCCCCC(C/C=C\CCCCCCCC(=O)OC)NC(=O)[C@H](C)N.
What is the InChIKey of methyl (Z)-12-[[(2S)-2-aminopropanoyl]amino]octadec-9-enoate?
The InChIKey is JFMNGPHJXVSSPJ-BUUODZMWSA-N. The full InChI is InChI=1S/C22H42N2O3/c1-4-5-6-13-16-20(24-22(26)19(2)23)17-14-11-9-7-8-10-12-15-18-21(25)27-3/h11,14,19-20H,4-10,12-13,15-18,23H2,1-3H3,(H,24,26)/b14-11-/t19-,20?/m0/s1.
What are the key properties of methyl (Z)-12-[[(2S)-2-aminopropanoyl]amino]octadec-9-enoate?
methyl (Z)-12-[[(2S)-2-aminopropanoyl]amino]octadec-9-enoate has a molecular weight of 382.59 g/mol, XLogP of 4.64, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-12-[[(2S)-2-aminopropanoyl]amino]octadec-9-enoate is sourced from PubChem (CID 14655915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).