propan-2-yl (2S)-2-[[2,3-dihydro-1H-inden-5-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate

C21H21F5NO5P — CID 118221340

IUPACpropan-2-yl (2S)-2-[[2,3-dihydro-1H-inden-5-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)N[P@](=O)(Oc1ccc2c(c1)CCC2)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H21F5NO5P/c1-10(2)30-21(28)11(3)27-33(29,31-14-8-7-12-5-4-6-13(12)9-14)32-20-18(25)16(23)15(22)17(24)19(20)26/h7-11H,4-6H2,1-3H3,(H,27,29)/t11-,33-/m0/s1
InChIKeyXOAGQMGPBHBGLM-YORGCWSKSA-N
MW493.37 g/mol
LogP5.37
Rot. Bonds8

About propan-2-yl (2S)-2-[[2,3-dihydro-1H-inden-5-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[2,3-dihydro-1H-inden-5-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (PubChem CID 118221340) has the molecular formula C21H21F5NO5P and a molecular weight of 493.37 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[2,3-dihydro-1H-inden-5-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[2,3-dihydro-1H-inden-5-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
PubChem CID118221340
Molecular FormulaC21H21F5NO5P
Molecular Weight493.37 g/mol
Exact Mass493.11
IUPAC Namepropan-2-yl (2S)-2-[[2,3-dihydro-1H-inden-5-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)N[P@](=O)(Oc1ccc2c(c1)CCC2)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H21F5NO5P/c1-10(2)30-21(28)11(3)27-33(29,31-14-8-7-12-5-4-6-13(12)9-14)32-20-18(25)16(23)15(22)17(24)19(20)26/h7-11H,4-6H2,1-3H3,(H,27,29)/t11-,33-/m0/s1
InChIKeyXOAGQMGPBHBGLM-YORGCWSKSA-N
XLogP5.37
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.37
LogP ≤ 55.37
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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Related Compounds

benzyl (2S)-2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate
CID 58664039
(2S)-neopentyl 2-(((naphthalen-1-yloxy)(perfluorophenoxy)phosphoryl)amino)propanoate
CID 89096206
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(2,3,4-trimethylphenoxy)phosphoryl]amino]propanoate
CID 118180579
propan-2-yl (2S)-2-[[(4-cyclopropylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
CID 118221390
propan-2-yl (2S)-2-[[(4-cyclopropylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
CID 118221391
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(5,6,7,8-tetrahydronaphthalen-2-yloxy)phosphoryl]amino]propanoate
CID 118221392
L-Alanine, N-[(S)-([1,1'-biphenyl]-4-yloxy)(2,3,4,5,6-pentafluorophenoxy)phosphinyl]-, 1-methylethyl ester
CID 118571154
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate
CID 118571155
2,2-Dimethylpropyl 2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
CID 123382354
6,9,13-Trimethyl-4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)-3,8-dioxa-5-aza-4lambda5-phosphabicyclo[8.3.1]tetradeca-1(13),10(14),11-trien-7-one
CID 123730858
propan-2-yl 2-[[[(Z)-but-1-enyl]-phenoxy-(2,3,6-trifluoro-4,5-dimethylphenoxy)-lambda5-phosphanylidene]amino]propanoate
CID 124021866
(4-fluorophenoxy)-oxo-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphanium
CID 130335242

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[2,3-dihydro-1H-inden-5-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[2,3-dihydro-1H-inden-5-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (CID 118221340) is propan-2-yl (2S)-2-[[2,3-dihydro-1H-inden-5-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[2,3-dihydro-1H-inden-5-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[2,3-dihydro-1H-inden-5-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@](=O)(Oc1ccc2c(c1)CCC2)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of propan-2-yl (2S)-2-[[2,3-dihydro-1H-inden-5-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The InChIKey is XOAGQMGPBHBGLM-YORGCWSKSA-N. The full InChI is InChI=1S/C21H21F5NO5P/c1-10(2)30-21(28)11(3)27-33(29,31-14-8-7-12-5-4-6-13(12)9-14)32-20-18(25)16(23)15(22)17(24)19(20)26/h7-11H,4-6H2,1-3H3,(H,27,29)/t11-,33-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[2,3-dihydro-1H-inden-5-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[2,3-dihydro-1H-inden-5-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 493.37 g/mol, XLogP of 5.37, 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-dihydro-1H-inden-5-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 118221340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).