(2S)-2-[(E,11S)-1-[[(2S)-1-(4-but-2-ynoxyphenyl)-3-hydroxypropan-2-yl]amino]-11-hydroxy-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

C35H53NO9 — CID 118157211

About (2S)-2-[(E,11S)-1-[[(2S)-1-(4-but-2-ynoxyphenyl)-3-hydroxypropan-2-yl]amino]-11-hydroxy-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid

(2S)-2-[(E,11S)-1-[[(2S)-1-(4-but-2-ynoxyphenyl)-3-hydroxypropan-2-yl]amino]-11-hydroxy-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 118157211) has the molecular formula C35H53NO9 and a molecular weight of 631.81 g/mol. Its IUPAC name is (2S)-2-[(E,11S)-1-[[(2S)-1-(4-but-2-ynoxyphenyl)-3-hydroxypropan-2-yl]amino]-11-hydroxy-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[(E,11S)-1-[[(2S)-1-(4-but-2-ynoxyphenyl)-3-hydroxypropan-2-yl]amino]-11-hydroxy-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• PubChem CID: 118157211
• Molecular Formula: C35H53NO9
• Molecular Weight: 631.81 g/mol
• Exact Mass: 631.37
• IUPAC Name: (2S)-2-[(E,11S)-1-[[(2S)-1-(4-but-2-ynoxyphenyl)-3-hydroxypropan-2-yl]amino]-11-hydroxy-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• SMILES: CC#CCOc1ccc(C[C@@H](CO)NC(=O)C(/C=C/CCCCCC[C@@H](O)CCCCCCC)[C@@](O)(CC(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C35H53NO9/c1-3-5-7-10-13-16-29(38)17-14-11-8-9-12-15-18-31(35(44,34(42)43)25-32(39)40)33(41)36-28(26-37)24-27-19-21-30(22-20-27)45-23-6-4-2/h15,18-22,28-29,31,37-38,44H,3,5,7-14,16-17,23-26H2,1-2H3,(H,36,41)(H,39,40)(H,42,43)/b18-15+/t28-,29-,31?,35-/m0/s1
• InChIKey: PXFMLBVCPJJZPQ-PHHFFSCNSA-N
• XLogP: 4.63
• TPSA: 173.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.81
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (2S)-2-[(E,11S)-1-[[(2S)-1-(4-but-2-ynoxyphenyl)-3-hydroxypropan-2-yl]amino]-11-hydroxy-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The IUPAC name of (2S)-2-[(E,11S)-1-[[(2S)-1-(4-but-2-ynoxyphenyl)-3-hydroxypropan-2-yl]amino]-11-hydroxy-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 118157211) is (2S)-2-[(E,11S)-1-[[(2S)-1-(4-but-2-ynoxyphenyl)-3-hydroxypropan-2-yl]amino]-11-hydroxy-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

What is the SMILES notation for (2S)-2-[(E,11S)-1-[[(2S)-1-(4-but-2-ynoxyphenyl)-3-hydroxypropan-2-yl]amino]-11-hydroxy-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The canonical SMILES for (2S)-2-[(E,11S)-1-[[(2S)-1-(4-but-2-ynoxyphenyl)-3-hydroxypropan-2-yl]amino]-11-hydroxy-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is CC#CCOc1ccc(C[C@@H](CO)NC(=O)C(/C=C/CCCCCC[C@@H](O)CCCCCCC)[C@@](O)(CC(=O)O)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[(E,11S)-1-[[(2S)-1-(4-but-2-ynoxyphenyl)-3-hydroxypropan-2-yl]amino]-11-hydroxy-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The InChIKey is PXFMLBVCPJJZPQ-PHHFFSCNSA-N. The full InChI is InChI=1S/C35H53NO9/c1-3-5-7-10-13-16-29(38)17-14-11-8-9-12-15-18-31(35(44,34(42)43)25-32(39)40)33(41)36-28(26-37)24-27-19-21-30(22-20-27)45-23-6-4-2/h15,18-22,28-29,31,37-38,44H,3,5,7-14,16-17,23-26H2,1-2H3,(H,36,41)(H,39,40)(H,42,43)/b18-15+/t28-,29-,31?,35-/m0/s1.

What are the key properties of (2S)-2-[(E,11S)-1-[[(2S)-1-(4-but-2-ynoxyphenyl)-3-hydroxypropan-2-yl]amino]-11-hydroxy-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

(2S)-2-[(E,11S)-1-[[(2S)-1-(4-but-2-ynoxyphenyl)-3-hydroxypropan-2-yl]amino]-11-hydroxy-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 631.81 g/mol, XLogP of 4.63, 25 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(E,11S)-1-[[(2S)-1-(4-but-2-ynoxyphenyl)-3-hydroxypropan-2-yl]amino]-11-hydroxy-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 118157211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).