methyl (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoate

C18H17F5NO5P — CID 122485284

IUPACmethyl (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoate
SMILESCOC(=O)[C@@H](NP(=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F)C(C)C
InChIInChI=1S/C18H17F5NO5P/c1-9(2)16(18(25)27-3)24-30(26,28-10-7-5-4-6-8-10)29-17-14(22)12(20)11(19)13(21)15(17)23/h4-9,16H,1-3H3,(H,24,26)/t16-,30?/m0/s1
InChIKeyHWBYMIZKWPDUSD-XSTXYMSBSA-N
MW453.30 g/mol
LogP4.74
Rot. Bonds8

About methyl (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoate

methyl (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoate (PubChem CID 122485284) has the molecular formula C18H17F5NO5P and a molecular weight of 453.30 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoate
PubChem CID122485284
Molecular FormulaC18H17F5NO5P
Molecular Weight453.30 g/mol
Exact Mass453.08
IUPAC Namemethyl (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoate
SMILESCOC(=O)[C@@H](NP(=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F)C(C)C
InChIInChI=1S/C18H17F5NO5P/c1-9(2)16(18(25)27-3)24-30(26,28-10-7-5-4-6-8-10)29-17-14(22)12(20)11(19)13(21)15(17)23/h4-9,16H,1-3H3,(H,24,26)/t16-,30?/m0/s1
InChIKeyHWBYMIZKWPDUSD-XSTXYMSBSA-N
XLogP4.74
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 54.74
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

(2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoic acid
CID 166746540
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
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873
(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
but-3-enyl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 123297384
methyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
CID 166913911
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate
CID 118571155
butyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86685817
propan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate
CID 130377334
bis(carbon dioxide);N-[(2S)-3-methylbutan-2-yl]-(2,3,4,5,6-pentafluorophenoxy)phosphonamidic acid;(2S)-3-methyl-N-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]butan-2-amine
CID 159008460

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoate (CID 122485284) is methyl (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoate is COC(=O)[C@@H](NP(=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoate?
The InChIKey is HWBYMIZKWPDUSD-XSTXYMSBSA-N. The full InChI is InChI=1S/C18H17F5NO5P/c1-9(2)16(18(25)27-3)24-30(26,28-10-7-5-4-6-8-10)29-17-14(22)12(20)11(19)13(21)15(17)23/h4-9,16H,1-3H3,(H,24,26)/t16-,30?/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoate has a molecular weight of 453.30 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoate is sourced from PubChem (CID 122485284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).