(E,2S,3S)-2-hydroxy-3-[[(2S)-1-(2-hydroxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid

C34H54N2O9 — CID 118263528

About (E,2S,3S)-2-hydroxy-3-[[(2S)-1-(2-hydroxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid

(E,2S,3S)-2-hydroxy-3-[[(2S)-1-(2-hydroxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid (PubChem CID 118263528) has the molecular formula C34H54N2O9 and a molecular weight of 634.81 g/mol. Its IUPAC name is (E,2S,3S)-2-hydroxy-3-[[(2S)-1-(2-hydroxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid.

Molecular Properties

• Compound Name: (E,2S,3S)-2-hydroxy-3-[[(2S)-1-(2-hydroxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid
• PubChem CID: 118263528
• Molecular Formula: C34H54N2O9
• Molecular Weight: 634.81 g/mol
• Exact Mass: 634.38
• IUPAC Name: (E,2S,3S)-2-hydroxy-3-[[(2S)-1-(2-hydroxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid
• SMILES: CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCO)[C@@](O)(CCOC)C(=O)O
• InChI: InChI=1S/C34H54N2O9/c1-3-4-5-8-11-14-27(38)15-12-9-6-7-10-13-16-29(34(44,33(42)43)21-24-45-2)31(40)36-30(32(41)35-22-23-37)25-26-17-19-28(39)20-18-26/h13,16-20,29-30,37,39,44H,3-12,14-15,21-25H2,1-2H3,(H,35,41)(H,36,40)(H,42,43)/b16-13+/t29-,30+,34+/m1/s1
• InChIKey: OFIYISBWUZISNS-ATNVTZCWSA-N
• XLogP: 3.82
• TPSA: 182.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.81
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-2-hydroxy-3-[[(2S)-1-(2-hydroxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid?

The IUPAC name of (E,2S,3S)-2-hydroxy-3-[[(2S)-1-(2-hydroxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid (CID 118263528) is (E,2S,3S)-2-hydroxy-3-[[(2S)-1-(2-hydroxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid.

What is the SMILES notation for (E,2S,3S)-2-hydroxy-3-[[(2S)-1-(2-hydroxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid?

The canonical SMILES for (E,2S,3S)-2-hydroxy-3-[[(2S)-1-(2-hydroxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid is CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCO)[C@@](O)(CCOC)C(=O)O.

What is the InChIKey of (E,2S,3S)-2-hydroxy-3-[[(2S)-1-(2-hydroxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid?

The InChIKey is OFIYISBWUZISNS-ATNVTZCWSA-N. The full InChI is InChI=1S/C34H54N2O9/c1-3-4-5-8-11-14-27(38)15-12-9-6-7-10-13-16-29(34(44,33(42)43)21-24-45-2)31(40)36-30(32(41)35-22-23-37)25-26-17-19-28(39)20-18-26/h13,16-20,29-30,37,39,44H,3-12,14-15,21-25H2,1-2H3,(H,35,41)(H,36,40)(H,42,43)/b16-13+/t29-,30+,34+/m1/s1.

What are the key properties of (E,2S,3S)-2-hydroxy-3-[[(2S)-1-(2-hydroxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid?

(E,2S,3S)-2-hydroxy-3-[[(2S)-1-(2-hydroxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid has a molecular weight of 634.81 g/mol, XLogP of 3.82, 26 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3S)-2-hydroxy-3-[[(2S)-1-(2-hydroxyethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid is sourced from PubChem (CID 118263528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).