propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate

C22H23F5NO5P — CID 118221392

IUPACpropan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)N[P@](=O)(Oc1ccc2c(c1)CCCC2)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H23F5NO5P/c1-11(2)31-22(29)12(3)28-34(30,32-15-9-8-13-6-4-5-7-14(13)10-15)33-21-19(26)17(24)16(23)18(25)20(21)27/h8-12H,4-7H2,1-3H3,(H,28,30)/t12-,34-/m0/s1
InChIKeyGRZNXXVEAVPENL-DAAFQCEFSA-N
MW507.39 g/mol
LogP5.76
Rot. Bonds8

About propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate (PubChem CID 118221392) has the molecular formula C22H23F5NO5P and a molecular weight of 507.39 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate
PubChem CID118221392
Molecular FormulaC22H23F5NO5P
Molecular Weight507.39 g/mol
Exact Mass507.12
IUPAC Namepropan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)N[P@](=O)(Oc1ccc2c(c1)CCCC2)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H23F5NO5P/c1-11(2)31-22(29)12(3)28-34(30,32-15-9-8-13-6-4-5-7-14(13)10-15)33-21-19(26)17(24)16(23)18(25)20(21)27/h8-12H,4-7H2,1-3H3,(H,28,30)/t12-,34-/m0/s1
InChIKeyGRZNXXVEAVPENL-DAAFQCEFSA-N
XLogP5.76
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.39
LogP ≤ 55.76
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)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate (CID 118221392) is propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@](=O)(Oc1ccc2c(c1)CCCC2)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)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate?
The InChIKey is GRZNXXVEAVPENL-DAAFQCEFSA-N. The full InChI is InChI=1S/C22H23F5NO5P/c1-11(2)31-22(29)12(3)28-34(30,32-15-9-8-13-6-4-5-7-14(13)10-15)33-21-19(26)17(24)16(23)18(25)20(21)27/h8-12H,4-7H2,1-3H3,(H,28,30)/t12-,34-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate has a molecular weight of 507.39 g/mol, XLogP of 5.76, 8 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)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 118221392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).