1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-(hexadecanoylamino)pentanedioate

C31H46F5NO5 — CID 177324908

About 1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-(hexadecanoylamino)pentanedioate

1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-(hexadecanoylamino)pentanedioate (PubChem CID 177324908) has the molecular formula C31H46F5NO5 and a molecular weight of 607.70 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-(hexadecanoylamino)pentanedioate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-(hexadecanoylamino)pentanedioate
• PubChem CID: 177324908
• Molecular Formula: C31H46F5NO5
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.33
• IUPAC Name: 1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-(hexadecanoylamino)pentanedioate
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H46F5NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(38)37-21(30(40)42-31(2,3)4)19-20-23(39)41-29-27(35)25(33)24(32)26(34)28(29)36/h21H,5-20H2,1-4H3,(H,37,38)/t21-/m0/s1
• InChIKey: QPSXMOCCOZMMIL-NRFANRHFSA-N
• XLogP: 8.38
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-(hexadecanoylamino)pentanedioate?

The IUPAC name of 1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-(hexadecanoylamino)pentanedioate (CID 177324908) is 1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-(hexadecanoylamino)pentanedioate.

What is the SMILES notation for 1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-(hexadecanoylamino)pentanedioate?

The canonical SMILES for 1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-(hexadecanoylamino)pentanedioate is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-(hexadecanoylamino)pentanedioate?

The InChIKey is QPSXMOCCOZMMIL-NRFANRHFSA-N. The full InChI is InChI=1S/C31H46F5NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(38)37-21(30(40)42-31(2,3)4)19-20-23(39)41-29-27(35)25(33)24(32)26(34)28(29)36/h21H,5-20H2,1-4H3,(H,37,38)/t21-/m0/s1.

What are the key properties of 1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-(hexadecanoylamino)pentanedioate?

1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-(hexadecanoylamino)pentanedioate has a molecular weight of 607.70 g/mol, XLogP of 8.38, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-(hexadecanoylamino)pentanedioate is sourced from PubChem (CID 177324908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).