(2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid

C21H15F5NO5P — CID 175230879

IUPAC(2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid
SMILESC[C@H](NP(=O)(Oc1ccc(-c2ccccc2)cc1)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C21H15F5NO5P/c1-11(21(28)29)27-33(30,32-20-18(25)16(23)15(22)17(24)19(20)26)31-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11H,1H3,(H,27,30)(H,28,29)/t11-,33?/m0/s1
InChIKeyGZNWCWFHXFTPJT-JLNWHAERSA-N
MW487.32 g/mol
LogP5.68
Rot. Bonds8

About (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid

(2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid (PubChem CID 175230879) has the molecular formula C21H15F5NO5P and a molecular weight of 487.32 g/mol. Its IUPAC name is (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid
PubChem CID175230879
Molecular FormulaC21H15F5NO5P
Molecular Weight487.32 g/mol
Exact Mass487.06
IUPAC Name(2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid
SMILESC[C@H](NP(=O)(Oc1ccc(-c2ccccc2)cc1)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C21H15F5NO5P/c1-11(21(28)29)27-33(30,32-20-18(25)16(23)15(22)17(24)19(20)26)31-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11H,1H3,(H,27,30)(H,28,29)/t11-,33?/m0/s1
InChIKeyGZNWCWFHXFTPJT-JLNWHAERSA-N
XLogP5.68
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.32
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid
CID 175230884
2-[[(4-fluorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid
CID 174844841
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate
CID 118571155
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
(2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoic acid
CID 166746540
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
(2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid
CID 138491690
but-3-enyl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 123297384
propan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate
CID 130377334
methyl (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoate
CID 122485284

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid (CID 175230879) is (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid is C[C@H](NP(=O)(Oc1ccc(-c2ccccc2)cc1)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)O.
What is the InChIKey of (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid?
The InChIKey is GZNWCWFHXFTPJT-JLNWHAERSA-N. The full InChI is InChI=1S/C21H15F5NO5P/c1-11(21(28)29)27-33(30,32-20-18(25)16(23)15(22)17(24)19(20)26)31-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11H,1H3,(H,27,30)(H,28,29)/t11-,33?/m0/s1.
What are the key properties of (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid?
(2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid has a molecular weight of 487.32 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid is sourced from PubChem (CID 175230879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).