methyl (2S)-2-[[(Z)-16-hydroxyhexadec-9-enoyl]amino]propanoate

C20H37NO4 — CID 139589881

IUPACmethyl (2S)-2-[[(Z)-16-hydroxyhexadec-9-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCCCCCC/C=C\CCCCCCO
InChIInChI=1S/C20H37NO4/c1-18(20(24)25-2)21-19(23)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22/h3,5,18,22H,4,6-17H2,1-2H3,(H,21,23)/b5-3-/t18-/m0/s1
InChIKeyXWFACHYZFVZDPE-AJNOYIKESA-N
MW355.52 g/mol
LogP3.89
Rot. Bonds16

About methyl (2S)-2-[[(Z)-16-hydroxyhexadec-9-enoyl]amino]propanoate

methyl (2S)-2-[[(Z)-16-hydroxyhexadec-9-enoyl]amino]propanoate (PubChem CID 139589881) has the molecular formula C20H37NO4 and a molecular weight of 355.52 g/mol. Its IUPAC name is methyl (2S)-2-[[(Z)-16-hydroxyhexadec-9-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(Z)-16-hydroxyhexadec-9-enoyl]amino]propanoate
PubChem CID139589881
Molecular FormulaC20H37NO4
Molecular Weight355.52 g/mol
Exact Mass355.27
IUPAC Namemethyl (2S)-2-[[(Z)-16-hydroxyhexadec-9-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCCCCCC/C=C\CCCCCCO
InChIInChI=1S/C20H37NO4/c1-18(20(24)25-2)21-19(23)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22/h3,5,18,22H,4,6-17H2,1-2H3,(H,21,23)/b5-3-/t18-/m0/s1
InChIKeyXWFACHYZFVZDPE-AJNOYIKESA-N
XLogP3.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 53.89
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)-2-[[(Z)-16-hydroxyhexadec-9-enoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(Z)-16-hydroxyhexadec-9-enoyl]amino]propanoate (CID 139589881) is methyl (2S)-2-[[(Z)-16-hydroxyhexadec-9-enoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(Z)-16-hydroxyhexadec-9-enoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(Z)-16-hydroxyhexadec-9-enoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)CCCCCCC/C=C\CCCCCCO.
What is the InChIKey of methyl (2S)-2-[[(Z)-16-hydroxyhexadec-9-enoyl]amino]propanoate?
The InChIKey is XWFACHYZFVZDPE-AJNOYIKESA-N. The full InChI is InChI=1S/C20H37NO4/c1-18(20(24)25-2)21-19(23)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22/h3,5,18,22H,4,6-17H2,1-2H3,(H,21,23)/b5-3-/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[[(Z)-16-hydroxyhexadec-9-enoyl]amino]propanoate?
methyl (2S)-2-[[(Z)-16-hydroxyhexadec-9-enoyl]amino]propanoate has a molecular weight of 355.52 g/mol, XLogP of 3.89, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(Z)-16-hydroxyhexadec-9-enoyl]amino]propanoate is sourced from PubChem (CID 139589881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).