propan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate

C19H20F4NO5P — CID 130377334

IUPACpropan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate
SMILESCc1c(F)c(F)c(F)c(O[P@](=O)(N[C@H](C)C(=O)OC(C)C)Oc2ccccc2)c1F
InChIInChI=1S/C19H20F4NO5P/c1-10(2)27-19(25)12(4)24-30(26,28-13-8-6-5-7-9-13)29-18-15(21)11(3)14(20)16(22)17(18)23/h5-10,12H,1-4H3,(H,24,26)/t12-,30+/m1/s1
InChIKeyYNBRHUXMGILKAS-SSUCQYSQSA-N
MW449.34 g/mol
LogP5.05
Rot. Bonds8

About propan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate (PubChem CID 130377334) has the molecular formula C19H20F4NO5P and a molecular weight of 449.34 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate
PubChem CID130377334
Molecular FormulaC19H20F4NO5P
Molecular Weight449.34 g/mol
Exact Mass449.10
IUPAC Namepropan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate
SMILESCc1c(F)c(F)c(F)c(O[P@](=O)(N[C@H](C)C(=O)OC(C)C)Oc2ccccc2)c1F
InChIInChI=1S/C19H20F4NO5P/c1-10(2)27-19(25)12(4)24-30(26,28-13-8-6-5-7-9-13)29-18-15(21)11(3)14(20)16(22)17(18)23/h5-10,12H,1-4H3,(H,24,26)/t12-,30+/m1/s1
InChIKeyYNBRHUXMGILKAS-SSUCQYSQSA-N
XLogP5.05
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.34
LogP ≤ 55.05
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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Related Compounds

propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 53476763
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)-(4-phenylphenoxy)phosphoryl]amino]propanoate
CID 118571155
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
cyclobutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate
CID 161485657
hexan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175224175
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745
butyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86685817
3,3-dimethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 166914050
(2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid
CID 175230879
(2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid
CID 175230884

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate (CID 130377334) is propan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate is Cc1c(F)c(F)c(F)c(O[P@](=O)(N[C@H](C)C(=O)OC(C)C)Oc2ccccc2)c1F.
What is the InChIKey of propan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate?
The InChIKey is YNBRHUXMGILKAS-SSUCQYSQSA-N. The full InChI is InChI=1S/C19H20F4NO5P/c1-10(2)27-19(25)12(4)24-30(26,28-13-8-6-5-7-9-13)29-18-15(21)11(3)14(20)16(22)17(18)23/h5-10,12H,1-4H3,(H,24,26)/t12-,30+/m1/s1.
What are the key properties of propan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate?
propan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 449.34 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 130377334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).