2-(2-ethoxyethoxy)ethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate

C25H31F5NO7P — CID 166914240

About 2-(2-ethoxyethoxy)ethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate

2-(2-ethoxyethoxy)ethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (PubChem CID 166914240) has the molecular formula C25H31F5NO7P and a molecular weight of 583.49 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)ethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-(2-ethoxyethoxy)ethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
• PubChem CID: 166914240
• Molecular Formula: C25H31F5NO7P
• Molecular Weight: 583.49 g/mol
• Exact Mass: 583.18
• IUPAC Name: 2-(2-ethoxyethoxy)ethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
• SMILES: CCOCCOCCOC(=O)[C@H](C)NP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C25H31F5NO7P/c1-6-34-11-12-35-13-14-36-24(32)15(2)31-39(33,37-17-9-7-16(8-10-17)25(3,4)5)38-23-21(29)19(27)18(26)20(28)22(23)30/h7-10,15H,6,11-14H2,1-5H3,(H,31,33)/t15-,39?/m0/s1
• InChIKey: YIVRFMQLXPVBSV-AQYMYUKWSA-N
• XLogP: 5.82
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.49
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)ethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?

The IUPAC name of 2-(2-ethoxyethoxy)ethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (CID 166914240) is 2-(2-ethoxyethoxy)ethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for 2-(2-ethoxyethoxy)ethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for 2-(2-ethoxyethoxy)ethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is CCOCCOCCOC(=O)[C@H](C)NP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 2-(2-ethoxyethoxy)ethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?

The InChIKey is YIVRFMQLXPVBSV-AQYMYUKWSA-N. The full InChI is InChI=1S/C25H31F5NO7P/c1-6-34-11-12-35-13-14-36-24(32)15(2)31-39(33,37-17-9-7-16(8-10-17)25(3,4)5)38-23-21(29)19(27)18(26)20(28)22(23)30/h7-10,15H,6,11-14H2,1-5H3,(H,31,33)/t15-,39?/m0/s1.

What are the key properties of 2-(2-ethoxyethoxy)ethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?

2-(2-ethoxyethoxy)ethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 583.49 g/mol, XLogP of 5.82, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-ethoxyethoxy)ethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 166914240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).