propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate

C24H21F5NO5P — CID 118571155

IUPACpropan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)N[P@](=O)(Oc1ccc(-c2ccccc2)cc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H21F5NO5P/c1-13(2)33-24(31)14(3)30-36(32,35-23-21(28)19(26)18(25)20(27)22(23)29)34-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14H,1-3H3,(H,30,32)/t14-,36-/m0/s1
InChIKeyPLINWGZHOFRLOF-IVXHQFLOSA-N
MW529.40 g/mol
LogP6.54
Rot. Bonds9

About propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate (PubChem CID 118571155) has the molecular formula C24H21F5NO5P and a molecular weight of 529.40 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate
PubChem CID118571155
Molecular FormulaC24H21F5NO5P
Molecular Weight529.40 g/mol
Exact Mass529.11
IUPAC Namepropan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)N[P@](=O)(Oc1ccc(-c2ccccc2)cc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H21F5NO5P/c1-13(2)33-24(31)14(3)30-36(32,35-23-21(28)19(26)18(25)20(27)22(23)29)34-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14H,1-3H3,(H,30,32)/t14-,36-/m0/s1
InChIKeyPLINWGZHOFRLOF-IVXHQFLOSA-N
XLogP6.54
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.40
LogP ≤ 56.54
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 propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate with MolForge

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Related Compounds

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
propan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate
CID 130377334
(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 (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
butyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86685817
hexan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175224175
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745
but-3-enyl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 123297384
2-[[(4-fluorophenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid
CID 174844841

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate (CID 118571155) is propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@](=O)(Oc1ccc(-c2ccccc2)cc1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate?
The InChIKey is PLINWGZHOFRLOF-IVXHQFLOSA-N. The full InChI is InChI=1S/C24H21F5NO5P/c1-13(2)33-24(31)14(3)30-36(32,35-23-21(28)19(26)18(25)20(27)22(23)29)34-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14H,1-3H3,(H,30,32)/t14-,36-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 529.40 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 118571155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).