(E,2S,3S)-3-[[(1S)-1-carboxy-2-[4-(3-fluoropropoxy)phenyl]ethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid

C35H54FNO9 — CID 90060231

About (E,2S,3S)-3-[[(1S)-1-carboxy-2-[4-(3-fluoropropoxy)phenyl]ethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid

(E,2S,3S)-3-[[(1S)-1-carboxy-2-[4-(3-fluoropropoxy)phenyl]ethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid (PubChem CID 90060231) has the molecular formula C35H54FNO9 and a molecular weight of 651.81 g/mol. Its IUPAC name is (E,2S,3S)-3-[[(1S)-1-carboxy-2-[4-(3-fluoropropoxy)phenyl]ethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid.

Molecular Properties

• Compound Name: (E,2S,3S)-3-[[(1S)-1-carboxy-2-[4-(3-fluoropropoxy)phenyl]ethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid
• PubChem CID: 90060231
• Molecular Formula: C35H54FNO9
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.38
• IUPAC Name: (E,2S,3S)-3-[[(1S)-1-carboxy-2-[4-(3-fluoropropoxy)phenyl]ethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid
• SMILES: CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCCF)cc1)C(=O)O)[C@@](O)(CCOC)C(=O)O
• InChI: InChI=1S/C35H54FNO9/c1-3-4-5-8-11-15-28(38)16-12-9-6-7-10-13-17-30(35(44,34(42)43)22-25-45-2)32(39)37-31(33(40)41)26-27-18-20-29(21-19-27)46-24-14-23-36/h13,17-21,30-31,44H,3-12,14-16,22-26H2,1-2H3,(H,37,39)(H,40,41)(H,42,43)/b17-13+/t30-,31+,35+/m1/s1
• InChIKey: RNELRZUWFCDEIT-VERPQKLJSA-N
• XLogP: 5.83
• TPSA: 159.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-3-[[(1S)-1-carboxy-2-[4-(3-fluoropropoxy)phenyl]ethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid?

The IUPAC name of (E,2S,3S)-3-[[(1S)-1-carboxy-2-[4-(3-fluoropropoxy)phenyl]ethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid (CID 90060231) is (E,2S,3S)-3-[[(1S)-1-carboxy-2-[4-(3-fluoropropoxy)phenyl]ethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid.

What is the SMILES notation for (E,2S,3S)-3-[[(1S)-1-carboxy-2-[4-(3-fluoropropoxy)phenyl]ethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid?

The canonical SMILES for (E,2S,3S)-3-[[(1S)-1-carboxy-2-[4-(3-fluoropropoxy)phenyl]ethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid is CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCCF)cc1)C(=O)O)[C@@](O)(CCOC)C(=O)O.

What is the InChIKey of (E,2S,3S)-3-[[(1S)-1-carboxy-2-[4-(3-fluoropropoxy)phenyl]ethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid?

The InChIKey is RNELRZUWFCDEIT-VERPQKLJSA-N. The full InChI is InChI=1S/C35H54FNO9/c1-3-4-5-8-11-15-28(38)16-12-9-6-7-10-13-17-30(35(44,34(42)43)22-25-45-2)32(39)37-31(33(40)41)26-27-18-20-29(21-19-27)46-24-14-23-36/h13,17-21,30-31,44H,3-12,14-16,22-26H2,1-2H3,(H,37,39)(H,40,41)(H,42,43)/b17-13+/t30-,31+,35+/m1/s1.

What are the key properties of (E,2S,3S)-3-[[(1S)-1-carboxy-2-[4-(3-fluoropropoxy)phenyl]ethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid?

(E,2S,3S)-3-[[(1S)-1-carboxy-2-[4-(3-fluoropropoxy)phenyl]ethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid has a molecular weight of 651.81 g/mol, XLogP of 5.83, 28 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3S)-3-[[(1S)-1-carboxy-2-[4-(3-fluoropropoxy)phenyl]ethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid is sourced from PubChem (CID 90060231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).