2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate

C21H23F5NO4P — CID 168841280

IUPAC2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate
SMILESCCC(CC)COC(=O)[C@H](C)N[P@](=O)(Oc1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H23F5NO4P/c1-4-13(5-2)11-30-21(28)12(3)27-32(29,31-14-9-7-6-8-10-14)20-18(25)16(23)15(22)17(24)19(20)26/h6-10,12-13H,4-5,11H2,1-3H3,(H,27,29)/t12-,32+/m0/s1
InChIKeySJRDHEHNDOOZPQ-PYFHWHSVSA-N
MW479.38 g/mol
LogP5.24
Rot. Bonds10

About 2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate (PubChem CID 168841280) has the molecular formula C21H23F5NO4P and a molecular weight of 479.38 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate
PubChem CID168841280
Molecular FormulaC21H23F5NO4P
Molecular Weight479.38 g/mol
Exact Mass479.13
IUPAC Name2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate
SMILESCCC(CC)COC(=O)[C@H](C)N[P@](=O)(Oc1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H23F5NO4P/c1-4-13(5-2)11-30-21(28)12(3)27-32(29,31-14-9-7-6-8-10-14)20-18(25)16(23)15(22)17(24)19(20)26/h6-10,12-13H,4-5,11H2,1-3H3,(H,27,29)/t12-,32+/m0/s1
InChIKeySJRDHEHNDOOZPQ-PYFHWHSVSA-N
XLogP5.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.38
LogP ≤ 55.24
H-Bond Donors ≤ 51
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

2-ethylbutyl (2S)-2-[[(2,6-dimethylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
CID 167342678
2-ethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 121304098
4-[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-N-methoxybenzeneamine oxide
CID 163535097
2-ethylbutyl (2S)-2-[[(3-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
CID 167528620
2-methylbutyl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 126693124
2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate
CID 167342675
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
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-phenoxyphosphonamidic acid
CID 141478072
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-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 171611728
hexan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175224175

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of 2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate (CID 168841280) is 2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for 2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for 2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)N[P@](=O)(Oc1ccccc1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate?
The InChIKey is SJRDHEHNDOOZPQ-PYFHWHSVSA-N. The full InChI is InChI=1S/C21H23F5NO4P/c1-4-13(5-2)11-30-21(28)12(3)27-32(29,31-14-9-7-6-8-10-14)20-18(25)16(23)15(22)17(24)19(20)26/h6-10,12-13H,4-5,11H2,1-3H3,(H,27,29)/t12-,32+/m0/s1.
What are the key properties of 2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate?
2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate has a molecular weight of 479.38 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 168841280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).