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

C17H15F5NO5P — CID 166746540

IUPAC(2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoic acid
SMILESCC(C)[C@H](NP(=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C17H15F5NO5P/c1-8(2)15(17(24)25)23-29(26,27-9-6-4-3-5-7-9)28-16-13(21)11(19)10(18)12(20)14(16)22/h3-8,15H,1-2H3,(H,23,26)(H,24,25)/t15-,29?/m0/s1
InChIKeyGTENDGUAEUANOM-AYBWSJBYSA-N
MW439.27 g/mol
LogP4.65
Rot. Bonds8

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

(2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoic acid (PubChem CID 166746540) has the molecular formula C17H15F5NO5P and a molecular weight of 439.27 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoic acid
PubChem CID166746540
Molecular FormulaC17H15F5NO5P
Molecular Weight439.27 g/mol
Exact Mass439.06
IUPAC Name(2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoic acid
SMILESCC(C)[C@H](NP(=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C17H15F5NO5P/c1-8(2)15(17(24)25)23-29(26,27-9-6-4-3-5-7-9)28-16-13(21)11(19)10(18)12(20)14(16)22/h3-8,15H,1-2H3,(H,23,26)(H,24,25)/t15-,29?/m0/s1
InChIKeyGTENDGUAEUANOM-AYBWSJBYSA-N
XLogP4.65
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 54.65
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

methyl (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoate
CID 122485284
(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
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
2-[[(4-fluorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid
CID 174844841
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873
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
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
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate
CID 118571155
3,3-dimethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 166914050

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoic acid (CID 166746540) is (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoic acid is CC(C)[C@H](NP(=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoic acid?
The InChIKey is GTENDGUAEUANOM-AYBWSJBYSA-N. The full InChI is InChI=1S/C17H15F5NO5P/c1-8(2)15(17(24)25)23-29(26,27-9-6-4-3-5-7-9)28-16-13(21)11(19)10(18)12(20)14(16)22/h3-8,15H,1-2H3,(H,23,26)(H,24,25)/t15-,29?/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoic acid?
(2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoic acid has a molecular weight of 439.27 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoic acid is sourced from PubChem (CID 166746540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).