2-ethylbutyl (2S)-2-[[(2,6-dimethylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate

C23H27F5NO5P — CID 167342678

IUPAC2-ethylbutyl (2S)-2-[[(2,6-dimethylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
SMILESCCC(CC)COC(=O)[C@H](C)NP(=O)(Oc1c(C)cccc1C)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C23H27F5NO5P/c1-6-15(7-2)11-32-23(30)14(5)29-35(31,33-21-12(3)9-8-10-13(21)4)34-22-19(27)17(25)16(24)18(26)20(22)28/h8-10,14-15H,6-7,11H2,1-5H3,(H,29,31)/t14-,35?/m0/s1
InChIKeyIROIPLJVWSNLPQ-XZRDNQIKSA-N
MW523.44 g/mol
LogP6.52
Rot. Bonds11

About 2-ethylbutyl (2S)-2-[[(2,6-dimethylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[(2,6-dimethylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (PubChem CID 167342678) has the molecular formula C23H27F5NO5P and a molecular weight of 523.44 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[(2,6-dimethylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Name2-ethylbutyl (2S)-2-[[(2,6-dimethylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
PubChem CID167342678
Molecular FormulaC23H27F5NO5P
Molecular Weight523.44 g/mol
Exact Mass523.15
IUPAC Name2-ethylbutyl (2S)-2-[[(2,6-dimethylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
SMILESCCC(CC)COC(=O)[C@H](C)NP(=O)(Oc1c(C)cccc1C)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C23H27F5NO5P/c1-6-15(7-2)11-32-23(30)14(5)29-35(31,33-21-12(3)9-8-10-13(21)4)34-22-19(27)17(25)16(24)18(26)20(22)28/h8-10,14-15H,6-7,11H2,1-5H3,(H,29,31)/t14-,35?/m0/s1
InChIKeyIROIPLJVWSNLPQ-XZRDNQIKSA-N
XLogP6.52
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.44
LogP ≤ 56.52
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'}

Analyze 2-ethylbutyl (2S)-2-[[(2,6-dimethylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate with MolForge

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Related Compounds

2-ethylbutyl (2S)-2-[[(3-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
CID 167528620
2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-1-yloxy)phosphoryl]amino]propanoate
CID 167342716
2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate
CID 167342675
2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate
CID 168841280
butyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86685817
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873
ethyl 2-[[(2,6-dimethylphenoxy)-ethylphosphoryl]amino]propanoate
CID 143041195
hexan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175224175
propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 87400602
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 53476763
3,3-dimethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 166914050
2-ethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 121304098

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[(2,6-dimethylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The IUPAC name of 2-ethylbutyl (2S)-2-[[(2,6-dimethylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (CID 167342678) is 2-ethylbutyl (2S)-2-[[(2,6-dimethylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for 2-ethylbutyl (2S)-2-[[(2,6-dimethylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for 2-ethylbutyl (2S)-2-[[(2,6-dimethylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)NP(=O)(Oc1c(C)cccc1C)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-ethylbutyl (2S)-2-[[(2,6-dimethylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The InChIKey is IROIPLJVWSNLPQ-XZRDNQIKSA-N. The full InChI is InChI=1S/C23H27F5NO5P/c1-6-15(7-2)11-32-23(30)14(5)29-35(31,33-21-12(3)9-8-10-13(21)4)34-22-19(27)17(25)16(24)18(26)20(22)28/h8-10,14-15H,6-7,11H2,1-5H3,(H,29,31)/t14-,35?/m0/s1.
What are the key properties of 2-ethylbutyl (2S)-2-[[(2,6-dimethylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
2-ethylbutyl (2S)-2-[[(2,6-dimethylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 523.44 g/mol, XLogP of 6.52, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl (2S)-2-[[(2,6-dimethylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 167342678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).