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

C21H21F5NO5P — CID 118221390

IUPACpropan-2-yl (2S)-2-[[(4-cyclopropylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccc(C2CC2)cc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H21F5NO5P/c1-10(2)30-21(28)11(3)27-33(29,31-14-8-6-13(7-9-14)12-4-5-12)32-20-18(25)16(23)15(22)17(24)19(20)26/h6-12H,4-5H2,1-3H3,(H,27,29)/t11-,33?/m0/s1
InChIKeyLAAHGYLMCGBMDW-JLNWHAERSA-N
MW493.37 g/mol
LogP5.76
Rot. Bonds9

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

propan-2-yl (2S)-2-[[(4-cyclopropylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (PubChem CID 118221390) has the molecular formula C21H21F5NO5P and a molecular weight of 493.37 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(4-cyclopropylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(4-cyclopropylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
PubChem CID118221390
Molecular FormulaC21H21F5NO5P
Molecular Weight493.37 g/mol
Exact Mass493.11
IUPAC Namepropan-2-yl (2S)-2-[[(4-cyclopropylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccc(C2CC2)cc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H21F5NO5P/c1-10(2)30-21(28)11(3)27-33(29,31-14-8-6-13(7-9-14)12-4-5-12)32-20-18(25)16(23)15(22)17(24)19(20)26/h6-12H,4-5H2,1-3H3,(H,27,29)/t11-,33?/m0/s1
InChIKeyLAAHGYLMCGBMDW-JLNWHAERSA-N
XLogP5.76
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.37
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'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(4-cyclopropylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(4-cyclopropylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (CID 118221390) is propan-2-yl (2S)-2-[[(4-cyclopropylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(4-cyclopropylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(4-cyclopropylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccc(C2CC2)cc1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of propan-2-yl (2S)-2-[[(4-cyclopropylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The InChIKey is LAAHGYLMCGBMDW-JLNWHAERSA-N. The full InChI is InChI=1S/C21H21F5NO5P/c1-10(2)30-21(28)11(3)27-33(29,31-14-8-6-13(7-9-14)12-4-5-12)32-20-18(25)16(23)15(22)17(24)19(20)26/h6-12H,4-5H2,1-3H3,(H,27,29)/t11-,33?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(4-cyclopropylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[(4-cyclopropylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 493.37 g/mol, XLogP of 5.76, 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-[[(4-cyclopropylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 118221390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).