(E,2S,3S)-3-[[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-hydroxymethyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid

C36H55NO9 — CID 90060138

About (E,2S,3S)-3-[[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-hydroxymethyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid

(E,2S,3S)-3-[[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-hydroxymethyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid (PubChem CID 90060138) has the molecular formula C36H55NO9 and a molecular weight of 645.83 g/mol. Its IUPAC name is (E,2S,3S)-3-[[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-hydroxymethyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid.

Molecular Properties

• Compound Name: (E,2S,3S)-3-[[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-hydroxymethyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid
• PubChem CID: 90060138
• Molecular Formula: C36H55NO9
• Molecular Weight: 645.83 g/mol
• Exact Mass: 645.39
• IUPAC Name: (E,2S,3S)-3-[[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-hydroxymethyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid
• SMILES: CC#CCOc1ccc(C[C@H](NC(O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CCO)C(=O)O)C(=O)OC)cc1
• InChI: InChI=1S/C36H55NO9/c1-4-6-8-11-14-17-29(39)18-15-12-9-10-13-16-19-31(36(44,24-25-38)35(42)43)33(40)37-32(34(41)45-3)27-28-20-22-30(23-21-28)46-26-7-5-2/h16,19-23,31-33,37-38,40,44H,4,6,8-15,17-18,24-27H2,1-3H3,(H,42,43)/b19-16+/t31-,32+,33?,36+/m1/s1
• InChIKey: JWHVAGPRFPIVMM-FBOXJLKFSA-N
• XLogP: 4.72
• TPSA: 162.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.83
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-3-[[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-hydroxymethyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid?

The IUPAC name of (E,2S,3S)-3-[[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-hydroxymethyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid (CID 90060138) is (E,2S,3S)-3-[[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-hydroxymethyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid.

What is the SMILES notation for (E,2S,3S)-3-[[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-hydroxymethyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid?

The canonical SMILES for (E,2S,3S)-3-[[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-hydroxymethyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid is CC#CCOc1ccc(C[C@H](NC(O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CCO)C(=O)O)C(=O)OC)cc1.

What is the InChIKey of (E,2S,3S)-3-[[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-hydroxymethyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid?

The InChIKey is JWHVAGPRFPIVMM-FBOXJLKFSA-N. The full InChI is InChI=1S/C36H55NO9/c1-4-6-8-11-14-17-29(39)18-15-12-9-10-13-16-19-31(36(44,24-25-38)35(42)43)33(40)37-32(34(41)45-3)27-28-20-22-30(23-21-28)46-26-7-5-2/h16,19-23,31-33,37-38,40,44H,4,6,8-15,17-18,24-27H2,1-3H3,(H,42,43)/b19-16+/t31-,32+,33?,36+/m1/s1.

What are the key properties of (E,2S,3S)-3-[[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-hydroxymethyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid?

(E,2S,3S)-3-[[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-hydroxymethyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid has a molecular weight of 645.83 g/mol, XLogP of 4.72, 26 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3S)-3-[[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-hydroxymethyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoic acid is sourced from PubChem (CID 90060138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).