methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate

C25H48N2O3 — CID 135254432

IUPACmethyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)OC
InChIInChI=1S/C25H48N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24(28)27-23(25(29)30-2)20-18-19-22-26/h10-11,23H,3-9,12-22,26H2,1-2H3,(H,27,28)/b11-10-/t23-/m0/s1
InChIKeyREFZSRIEBXIDLE-JCKUYFFHSA-N
MW424.67 g/mol
LogP5.81
Rot. Bonds21

About methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate

methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate (PubChem CID 135254432) has the molecular formula C25H48N2O3 and a molecular weight of 424.67 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate
PubChem CID135254432
Molecular FormulaC25H48N2O3
Molecular Weight424.67 g/mol
Exact Mass424.37
IUPAC Namemethyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)OC
InChIInChI=1S/C25H48N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24(28)27-23(25(29)30-2)20-18-19-22-26/h10-11,23H,3-9,12-22,26H2,1-2H3,(H,27,28)/b11-10-/t23-/m0/s1
InChIKeyREFZSRIEBXIDLE-JCKUYFFHSA-N
XLogP5.81
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 55.81
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 (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate?
The IUPAC name of methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate (CID 135254432) is methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate.
What is the SMILES notation for methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate?
The canonical SMILES for methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)OC.
What is the InChIKey of methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate?
The InChIKey is REFZSRIEBXIDLE-JCKUYFFHSA-N. The full InChI is InChI=1S/C25H48N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24(28)27-23(25(29)30-2)20-18-19-22-26/h10-11,23H,3-9,12-22,26H2,1-2H3,(H,27,28)/b11-10-/t23-/m0/s1.
What are the key properties of methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate?
methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate has a molecular weight of 424.67 g/mol, XLogP of 5.81, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate is sourced from PubChem (CID 135254432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).