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

C21H23F5NO5P — CID 166914130

IUPACethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H23F5NO5P/c1-6-30-20(28)11(2)27-33(29,31-13-9-7-12(8-10-13)21(3,4)5)32-19-17(25)15(23)14(22)16(24)18(19)26/h7-11H,6H2,1-5H3,(H,27,29)/t11-,33?/m0/s1
InChIKeyQBHGFMTTXPIZCU-JLNWHAERSA-N
MW495.38 g/mol
LogP5.79
Rot. Bonds8

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

ethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (PubChem CID 166914130) has the molecular formula C21H23F5NO5P and a molecular weight of 495.38 g/mol. Its IUPAC name is ethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
PubChem CID166914130
Molecular FormulaC21H23F5NO5P
Molecular Weight495.38 g/mol
Exact Mass495.12
IUPAC Nameethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H23F5NO5P/c1-6-30-20(28)11(2)27-33(29,31-13-9-7-12(8-10-13)21(3,4)5)32-19-17(25)15(23)14(22)16(24)18(19)26/h7-11H,6H2,1-5H3,(H,27,29)/t11-,33?/m0/s1
InChIKeyQBHGFMTTXPIZCU-JLNWHAERSA-N
XLogP5.79
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.38
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (CID 166914130) is ethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is CCOC(=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 ethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The InChIKey is QBHGFMTTXPIZCU-JLNWHAERSA-N. The full InChI is InChI=1S/C21H23F5NO5P/c1-6-30-20(28)11(2)27-33(29,31-13-9-7-12(8-10-13)21(3,4)5)32-19-17(25)15(23)14(22)16(24)18(19)26/h7-11H,6H2,1-5H3,(H,27,29)/t11-,33?/m0/s1.
What are the key properties of ethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
ethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 495.38 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 166914130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).