propyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate

C22H25F5NO5P — CID 166913952

IUPACpropyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
SMILESCCCOC(=O)[C@H](C)NP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H25F5NO5P/c1-6-11-31-21(29)12(2)28-34(30,32-14-9-7-13(8-10-14)22(3,4)5)33-20-18(26)16(24)15(23)17(25)19(20)27/h7-10,12H,6,11H2,1-5H3,(H,28,30)/t12-,34?/m0/s1
InChIKeyXGLXZJQBMDFRIA-GZVXZICHSA-N
MW509.41 g/mol
LogP6.18
Rot. Bonds9

About propyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate

propyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (PubChem CID 166913952) has the molecular formula C22H25F5NO5P and a molecular weight of 509.41 g/mol. Its IUPAC name is propyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
PubChem CID166913952
Molecular FormulaC22H25F5NO5P
Molecular Weight509.41 g/mol
Exact Mass509.14
IUPAC Namepropyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
SMILESCCCOC(=O)[C@H](C)NP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H25F5NO5P/c1-6-11-31-21(29)12(2)28-34(30,32-14-9-7-13(8-10-14)22(3,4)5)33-20-18(26)16(24)15(23)17(25)19(20)27/h7-10,12H,6,11H2,1-5H3,(H,28,30)/t12-,34?/m0/s1
InChIKeyXGLXZJQBMDFRIA-GZVXZICHSA-N
XLogP6.18
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.41
LogP ≤ 56.18
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'}

Analyze propyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate with MolForge

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Related Compounds

L-Alanine, N-((S)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl)-, 1-methylethyl ester
CID 53476763
(R)-isopropyl 2-(((S)-(perfluorophenoxy)(phenoxy)phosphoryl)amino)propanoate
CID 78357891
benzyl (2S)-2-[[chloro-(4-fluorophenoxy)phosphoryl]amino]propanoate
CID 11574282
Methyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate
CID 11994168
(4-fluorophenyl)methyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 49781940
Isopropyl 2-(((perfluorophenoxy)(phenoxy)phosphoryl)amino)propanoate, (2S)-
CID 49820457
Isopropyl ((R)-(perfluorophenoxy)(phenoxy)phosphoryl)-L-alaninate
CID 58463520
Benzyl 2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-2-methylpropanoate
CID 58664007
benzyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate
CID 58664039
ethyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate
CID 58664064
propan-2-yl (2S)-2-{[pentafluorophenoxy(phenoxy)phosphoryl]amino}propanoate
CID 75288590
(4-Fluorophenyl)methyl 2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 75292108

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The IUPAC name of propyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (CID 166913952) is propyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for propyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for propyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is CCCOC(=O)[C@H](C)NP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of propyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The InChIKey is XGLXZJQBMDFRIA-GZVXZICHSA-N. The full InChI is InChI=1S/C22H25F5NO5P/c1-6-11-31-21(29)12(2)28-34(30,32-14-9-7-13(8-10-14)22(3,4)5)33-20-18(26)16(24)15(23)17(25)19(20)27/h7-10,12H,6,11H2,1-5H3,(H,28,30)/t12-,34?/m0/s1.
What are the key properties of propyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
propyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 509.41 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 166913952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).