2,2-dimethylpropyl (2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate

C24H23F5NO5P — CID 89096206

IUPAC2,2-dimethylpropyl (2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(Oc1c(F)c(F)c(F)c(F)c1F)Oc1cccc2ccccc12)C(=O)OCC(C)(C)C
InChIInChI=1S/C24H23F5NO5P/c1-13(23(31)33-12-24(2,3)4)30-36(32,34-16-11-7-9-14-8-5-6-10-15(14)16)35-22-20(28)18(26)17(25)19(27)21(22)29/h5-11,13H,12H2,1-4H3,(H,30,32)/t13-,36?/m0/s1
InChIKeyNDIBBBSETUDPIO-JWFSFFBCSA-N
MW531.41 g/mol
LogP6.67
Rot. Bonds8

About 2,2-dimethylpropyl (2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate

2,2-dimethylpropyl (2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (PubChem CID 89096206) has the molecular formula C24H23F5NO5P and a molecular weight of 531.41 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl (2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
PubChem CID89096206
Molecular FormulaC24H23F5NO5P
Molecular Weight531.41 g/mol
Exact Mass531.12
IUPAC Name2,2-dimethylpropyl (2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(Oc1c(F)c(F)c(F)c(F)c1F)Oc1cccc2ccccc12)C(=O)OCC(C)(C)C
InChIInChI=1S/C24H23F5NO5P/c1-13(23(31)33-12-24(2,3)4)30-36(32,34-16-11-7-9-14-8-5-6-10-15(14)16)35-22-20(28)18(26)17(25)19(27)21(22)29/h5-11,13H,12H2,1-4H3,(H,30,32)/t13-,36?/m0/s1
InChIKeyNDIBBBSETUDPIO-JWFSFFBCSA-N
XLogP6.67
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.41
LogP ≤ 56.67
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (CID 89096206) is 2,2-dimethylpropyl (2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for 2,2-dimethylpropyl (2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is C[C@H](NP(=O)(Oc1c(F)c(F)c(F)c(F)c1F)Oc1cccc2ccccc12)C(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl (2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The InChIKey is NDIBBBSETUDPIO-JWFSFFBCSA-N. The full InChI is InChI=1S/C24H23F5NO5P/c1-13(23(31)33-12-24(2,3)4)30-36(32,34-16-11-7-9-14-8-5-6-10-15(14)16)35-22-20(28)18(26)17(25)19(27)21(22)29/h5-11,13H,12H2,1-4H3,(H,30,32)/t13-,36?/m0/s1.
What are the key properties of 2,2-dimethylpropyl (2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
2,2-dimethylpropyl (2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 531.41 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 89096206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).