methyl 3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoate

C22H42N2O3 — CID 88902869

IUPACmethyl 3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(CN)C(=O)OC
InChIInChI=1S/C22H42N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(25)24-20(19-23)22(26)27-2/h10-11,20H,3-9,12-19,23H2,1-2H3,(H,24,25)/b11-10-
InChIKeyNKONDAUGQJXHOO-KHPPLWFESA-N
MW382.59 g/mol
LogP4.64
Rot. Bonds18

About methyl 3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoate

methyl 3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoate (PubChem CID 88902869) has the molecular formula C22H42N2O3 and a molecular weight of 382.59 g/mol. Its IUPAC name is methyl 3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoate
PubChem CID88902869
Molecular FormulaC22H42N2O3
Molecular Weight382.59 g/mol
Exact Mass382.32
IUPAC Namemethyl 3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(CN)C(=O)OC
InChIInChI=1S/C22H42N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(25)24-20(19-23)22(26)27-2/h10-11,20H,3-9,12-19,23H2,1-2H3,(H,24,25)/b11-10-
InChIKeyNKONDAUGQJXHOO-KHPPLWFESA-N
XLogP4.64
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
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 3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoate?
The IUPAC name of methyl 3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoate (CID 88902869) is methyl 3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoate.
What is the SMILES notation for methyl 3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoate?
The canonical SMILES for methyl 3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoate is CCCCCCCC/C=C\CCCCCCCC(=O)NC(CN)C(=O)OC.
What is the InChIKey of methyl 3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoate?
The InChIKey is NKONDAUGQJXHOO-KHPPLWFESA-N. The full InChI is InChI=1S/C22H42N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(25)24-20(19-23)22(26)27-2/h10-11,20H,3-9,12-19,23H2,1-2H3,(H,24,25)/b11-10-.
What are the key properties of methyl 3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoate?
methyl 3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoate has a molecular weight of 382.59 g/mol, XLogP of 4.64, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoate is sourced from PubChem (CID 88902869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).