(E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-fluoroethyl)-2-hydroxy-12-oxononadec-4-enoic acid

C36H56FNO8 — CID 90060215

About (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-fluoroethyl)-2-hydroxy-12-oxononadec-4-enoic acid

(E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-fluoroethyl)-2-hydroxy-12-oxononadec-4-enoic acid (PubChem CID 90060215) has the molecular formula C36H56FNO8 and a molecular weight of 649.84 g/mol. Its IUPAC name is (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-fluoroethyl)-2-hydroxy-12-oxononadec-4-enoic acid.

Molecular Properties

• Compound Name: (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-fluoroethyl)-2-hydroxy-12-oxononadec-4-enoic acid
• PubChem CID: 90060215
• Molecular Formula: C36H56FNO8
• Molecular Weight: 649.84 g/mol
• Exact Mass: 649.40
• IUPAC Name: (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-fluoroethyl)-2-hydroxy-12-oxononadec-4-enoic acid
• SMILES: CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCCC)cc1)C(=O)OC)[C@@](O)(CCF)C(=O)O
• InChI: InChI=1S/C36H56FNO8/c1-4-6-8-11-14-17-29(39)18-15-12-9-10-13-16-19-31(36(44,24-25-37)35(42)43)33(40)38-32(34(41)45-3)27-28-20-22-30(23-21-28)46-26-7-5-2/h16,19-23,31-32,44H,4-15,17-18,24-27H2,1-3H3,(H,38,40)(H,42,43)/b19-16+/t31-,32+,36+/m1/s1
• InChIKey: YTDVITBHIMPUAT-CPFYJJDLSA-N
• XLogP: 6.68
• TPSA: 139.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.84
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
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-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-fluoroethyl)-2-hydroxy-12-oxononadec-4-enoic acid?

The IUPAC name of (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-fluoroethyl)-2-hydroxy-12-oxononadec-4-enoic acid (CID 90060215) is (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-fluoroethyl)-2-hydroxy-12-oxononadec-4-enoic acid.

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

The canonical SMILES for (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-fluoroethyl)-2-hydroxy-12-oxononadec-4-enoic acid is CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCCC)cc1)C(=O)OC)[C@@](O)(CCF)C(=O)O.

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

The InChIKey is YTDVITBHIMPUAT-CPFYJJDLSA-N. The full InChI is InChI=1S/C36H56FNO8/c1-4-6-8-11-14-17-29(39)18-15-12-9-10-13-16-19-31(36(44,24-25-37)35(42)43)33(40)38-32(34(41)45-3)27-28-20-22-30(23-21-28)46-26-7-5-2/h16,19-23,31-32,44H,4-15,17-18,24-27H2,1-3H3,(H,38,40)(H,42,43)/b19-16+/t31-,32+,36+/m1/s1.

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

(E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-fluoroethyl)-2-hydroxy-12-oxononadec-4-enoic acid has a molecular weight of 649.84 g/mol, XLogP of 6.68, 27 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-fluoroethyl)-2-hydroxy-12-oxononadec-4-enoic acid is sourced from PubChem (CID 90060215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).