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

C26H33F5NO5P — CID 166914088

IUPAC3,3-dimethylpentyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
SMILESCCC(C)(C)CCOC(=O)[C@H](C)NP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C26H33F5NO5P/c1-8-26(6,7)13-14-35-24(33)15(2)32-38(34,36-17-11-9-16(10-12-17)25(3,4)5)37-23-21(30)19(28)18(27)20(29)22(23)31/h9-12,15H,8,13-14H2,1-7H3,(H,32,34)/t15-,38?/m0/s1
InChIKeyNOXLKDDEXSTGED-XHDCZQJJSA-N
MW565.52 g/mol
LogP7.59
Rot. Bonds11

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

3,3-dimethylpentyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (PubChem CID 166914088) has the molecular formula C26H33F5NO5P and a molecular weight of 565.52 g/mol. Its IUPAC name is 3,3-dimethylpentyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Name3,3-dimethylpentyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
PubChem CID166914088
Molecular FormulaC26H33F5NO5P
Molecular Weight565.52 g/mol
Exact Mass565.20
IUPAC Name3,3-dimethylpentyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
SMILESCCC(C)(C)CCOC(=O)[C@H](C)NP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C26H33F5NO5P/c1-8-26(6,7)13-14-35-24(33)15(2)32-38(34,36-17-11-9-16(10-12-17)25(3,4)5)37-23-21(30)19(28)18(27)20(29)22(23)31/h9-12,15H,8,13-14H2,1-7H3,(H,32,34)/t15-,38?/m0/s1
InChIKeyNOXLKDDEXSTGED-XHDCZQJJSA-N
XLogP7.59
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.52
LogP ≤ 57.59
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 3,3-dimethylpentyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The IUPAC name of 3,3-dimethylpentyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (CID 166914088) is 3,3-dimethylpentyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for 3,3-dimethylpentyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for 3,3-dimethylpentyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is CCC(C)(C)CCOC(=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 3,3-dimethylpentyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The InChIKey is NOXLKDDEXSTGED-XHDCZQJJSA-N. The full InChI is InChI=1S/C26H33F5NO5P/c1-8-26(6,7)13-14-35-24(33)15(2)32-38(34,36-17-11-9-16(10-12-17)25(3,4)5)37-23-21(30)19(28)18(27)20(29)22(23)31/h9-12,15H,8,13-14H2,1-7H3,(H,32,34)/t15-,38?/m0/s1.
What are the key properties of 3,3-dimethylpentyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
3,3-dimethylpentyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 565.52 g/mol, XLogP of 7.59, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylpentyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 166914088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).