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

C21H23F5NO5P — CID 118180579

IUPACpropan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(2,3,4-trimethylphenoxy)phosphoryl]amino]propanoate
SMILESCc1ccc(OP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2c(F)c(F)c(F)c(F)c2F)c(C)c1C
InChIInChI=1S/C21H23F5NO5P/c1-9(2)30-21(28)13(6)27-33(29,31-14-8-7-10(3)11(4)12(14)5)32-20-18(25)16(23)15(22)17(24)19(20)26/h7-9,13H,1-6H3,(H,27,29)/t13-,33?/m0/s1
InChIKeyRWJPBFKVZUMKKS-OHFQDIGNSA-N
MW495.38 g/mol
LogP5.80
Rot. Bonds8

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

propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(2,3,4-trimethylphenoxy)phosphoryl]amino]propanoate (PubChem CID 118180579) has the molecular formula C21H23F5NO5P and a molecular weight of 495.38 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(2,3,4-trimethylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(2,3,4-trimethylphenoxy)phosphoryl]amino]propanoate
PubChem CID118180579
Molecular FormulaC21H23F5NO5P
Molecular Weight495.38 g/mol
Exact Mass495.12
IUPAC Namepropan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(2,3,4-trimethylphenoxy)phosphoryl]amino]propanoate
SMILESCc1ccc(OP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2c(F)c(F)c(F)c(F)c2F)c(C)c1C
InChIInChI=1S/C21H23F5NO5P/c1-9(2)30-21(28)13(6)27-33(29,31-14-8-7-10(3)11(4)12(14)5)32-20-18(25)16(23)15(22)17(24)19(20)26/h7-9,13H,1-6H3,(H,27,29)/t13-,33?/m0/s1
InChIKeyRWJPBFKVZUMKKS-OHFQDIGNSA-N
XLogP5.80
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.38
LogP ≤ 55.80
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-[[(2,3,4,5,6-pentafluorophenoxy)-(2,3,4-trimethylphenoxy)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(2,3,4-trimethylphenoxy)phosphoryl]amino]propanoate (CID 118180579) is propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(2,3,4-trimethylphenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(2,3,4-trimethylphenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(2,3,4-trimethylphenoxy)phosphoryl]amino]propanoate is Cc1ccc(OP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2c(F)c(F)c(F)c(F)c2F)c(C)c1C.
What is the InChIKey of propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(2,3,4-trimethylphenoxy)phosphoryl]amino]propanoate?
The InChIKey is RWJPBFKVZUMKKS-OHFQDIGNSA-N. The full InChI is InChI=1S/C21H23F5NO5P/c1-9(2)30-21(28)13(6)27-33(29,31-14-8-7-10(3)11(4)12(14)5)32-20-18(25)16(23)15(22)17(24)19(20)26/h7-9,13H,1-6H3,(H,27,29)/t13-,33?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(2,3,4-trimethylphenoxy)phosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(2,3,4-trimethylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 495.38 g/mol, XLogP of 5.80, 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)-(2,3,4-trimethylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 118180579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).