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

C20H21F5NO5P — CID 166913911

IUPACmethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H21F5NO5P/c1-10(19(27)29-5)26-32(28,30-12-8-6-11(7-9-12)20(2,3)4)31-18-16(24)14(22)13(21)15(23)17(18)25/h6-10H,1-5H3,(H,26,28)/t10-,32?/m0/s1
InChIKeyFGRFMWCKTUZMKN-KMUSSGPDSA-N
MW481.35 g/mol
LogP5.40
Rot. Bonds7

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

methyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (PubChem CID 166913911) has the molecular formula C20H21F5NO5P and a molecular weight of 481.35 g/mol. Its IUPAC name is methyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
PubChem CID166913911
Molecular FormulaC20H21F5NO5P
Molecular Weight481.35 g/mol
Exact Mass481.11
IUPAC Namemethyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H21F5NO5P/c1-10(19(27)29-5)26-32(28,30-12-8-6-11(7-9-12)20(2,3)4)31-18-16(24)14(22)13(21)15(23)17(18)25/h6-10H,1-5H3,(H,26,28)/t10-,32?/m0/s1
InChIKeyFGRFMWCKTUZMKN-KMUSSGPDSA-N
XLogP5.40
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.35
LogP ≤ 55.40
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 methyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (CID 166913911) is methyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is COC(=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 methyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The InChIKey is FGRFMWCKTUZMKN-KMUSSGPDSA-N. The full InChI is InChI=1S/C20H21F5NO5P/c1-10(19(27)29-5)26-32(28,30-12-8-6-11(7-9-12)20(2,3)4)31-18-16(24)14(22)13(21)15(23)17(18)25/h6-10H,1-5H3,(H,26,28)/t10-,32?/m0/s1.
What are the key properties of methyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
methyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 481.35 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 166913911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).