methyl (2S,3R)-3-[(2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoyl]oxy-2-methylbutanoate

C31H47NO5 — CID 58173199

IUPACmethyl (2S,3R)-3-[(2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoyl]oxy-2-methylbutanoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N[C@@H](C)C(=O)O[C@H](C)[C@H](C)C(=O)OC
InChIInChI=1S/C31H47NO5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(33)32-27(3)31(35)37-28(4)26(2)30(34)36-5/h7-8,10-11,13-14,16-17,19-20,22-23,26-28H,6,9,12,15,18,21,24-25H2,1-5H3,(H,32,33)/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-/t26-,27-,28+/m0/s1
InChIKeyOWPQLXHMXPXRPE-UGIWDUSHSA-N
MW513.72 g/mol
LogP6.71
Rot. Bonds19

About methyl (2S,3R)-3-[(2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoyl]oxy-2-methylbutanoate

methyl (2S,3R)-3-[(2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoyl]oxy-2-methylbutanoate (PubChem CID 58173199) has the molecular formula C31H47NO5 and a molecular weight of 513.72 g/mol. Its IUPAC name is methyl (2S,3R)-3-[(2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoyl]oxy-2-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[(2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoyl]oxy-2-methylbutanoate
PubChem CID58173199
Molecular FormulaC31H47NO5
Molecular Weight513.72 g/mol
Exact Mass513.35
IUPAC Namemethyl (2S,3R)-3-[(2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoyl]oxy-2-methylbutanoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N[C@@H](C)C(=O)O[C@H](C)[C@H](C)C(=O)OC
InChIInChI=1S/C31H47NO5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(33)32-27(3)31(35)37-28(4)26(2)30(34)36-5/h7-8,10-11,13-14,16-17,19-20,22-23,26-28H,6,9,12,15,18,21,24-25H2,1-5H3,(H,32,33)/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-/t26-,27-,28+/m0/s1
InChIKeyOWPQLXHMXPXRPE-UGIWDUSHSA-N
XLogP6.71
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.72
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S,3R)-3-[(2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoyl]oxy-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[(2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoyl]oxy-2-methylbutanoate?
The IUPAC name of methyl (2S,3R)-3-[(2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoyl]oxy-2-methylbutanoate (CID 58173199) is methyl (2S,3R)-3-[(2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoyl]oxy-2-methylbutanoate.
What is the SMILES notation for methyl (2S,3R)-3-[(2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoyl]oxy-2-methylbutanoate?
The canonical SMILES for methyl (2S,3R)-3-[(2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoyl]oxy-2-methylbutanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N[C@@H](C)C(=O)O[C@H](C)[C@H](C)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-3-[(2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoyl]oxy-2-methylbutanoate?
The InChIKey is OWPQLXHMXPXRPE-UGIWDUSHSA-N. The full InChI is InChI=1S/C31H47NO5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(33)32-27(3)31(35)37-28(4)26(2)30(34)36-5/h7-8,10-11,13-14,16-17,19-20,22-23,26-28H,6,9,12,15,18,21,24-25H2,1-5H3,(H,32,33)/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-/t26-,27-,28+/m0/s1.
What are the key properties of methyl (2S,3R)-3-[(2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoyl]oxy-2-methylbutanoate?
methyl (2S,3R)-3-[(2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoyl]oxy-2-methylbutanoate has a molecular weight of 513.72 g/mol, XLogP of 6.71, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[(2S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]propanoyl]oxy-2-methylbutanoate is sourced from PubChem (CID 58173199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).