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

C23H27F5NO5P — CID 166914276

IUPAC2-methylpropyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
SMILESCC(C)COC(=O)[C@H](C)NP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C23H27F5NO5P/c1-12(2)11-32-22(30)13(3)29-35(31,33-15-9-7-14(8-10-15)23(4,5)6)34-21-19(27)17(25)16(24)18(26)20(21)28/h7-10,12-13H,11H2,1-6H3,(H,29,31)/t13-,35?/m0/s1
InChIKeyZUNKBPDCODRATB-VCHRQOTCSA-N
MW523.44 g/mol
LogP6.42
Rot. Bonds9

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

2-methylpropyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (PubChem CID 166914276) has the molecular formula C23H27F5NO5P and a molecular weight of 523.44 g/mol. Its IUPAC name is 2-methylpropyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Name2-methylpropyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
PubChem CID166914276
Molecular FormulaC23H27F5NO5P
Molecular Weight523.44 g/mol
Exact Mass523.15
IUPAC Name2-methylpropyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
SMILESCC(C)COC(=O)[C@H](C)NP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C23H27F5NO5P/c1-12(2)11-32-22(30)13(3)29-35(31,33-15-9-7-14(8-10-15)23(4,5)6)34-21-19(27)17(25)16(24)18(26)20(21)28/h7-10,12-13H,11H2,1-6H3,(H,29,31)/t13-,35?/m0/s1
InChIKeyZUNKBPDCODRATB-VCHRQOTCSA-N
XLogP6.42
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.44
LogP ≤ 56.42
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 2-methylpropyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The IUPAC name of 2-methylpropyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (CID 166914276) is 2-methylpropyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for 2-methylpropyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for 2-methylpropyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is CC(C)COC(=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-methylpropyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The InChIKey is ZUNKBPDCODRATB-VCHRQOTCSA-N. The full InChI is InChI=1S/C23H27F5NO5P/c1-12(2)11-32-22(30)13(3)29-35(31,33-15-9-7-14(8-10-15)23(4,5)6)34-21-19(27)17(25)16(24)18(26)20(21)28/h7-10,12-13H,11H2,1-6H3,(H,29,31)/t13-,35?/m0/s1.
What are the key properties of 2-methylpropyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
2-methylpropyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 523.44 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 166914276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).