[(2S)-3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl] 2,2,3,3,3-pentafluoropropanoate

C12H11F10NO5 — CID 22213117

IUPAC[(2S)-3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl] 2,2,3,3,3-pentafluoropropanoate
SMILESCC(C)OC(=O)[C@H](COC(=O)C(F)(F)C(F)(F)F)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F10NO5/c1-4(2)28-6(24)5(23-7(25)9(13,14)11(17,18)19)3-27-8(26)10(15,16)12(20,21)22/h4-5H,3H2,1-2H3,(H,23,25)/t5-/m0/s1
InChIKeyDXPJMEPBHJNMRX-YFKPBYRVSA-N
MW439.20 g/mol
LogP2.36
Rot. Bonds7

About [(2S)-3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl] 2,2,3,3,3-pentafluoropropanoate

[(2S)-3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 22213117) has the molecular formula C12H11F10NO5 and a molecular weight of 439.20 g/mol. Its IUPAC name is [(2S)-3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name[(2S)-3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl] 2,2,3,3,3-pentafluoropropanoate
PubChem CID22213117
Molecular FormulaC12H11F10NO5
Molecular Weight439.20 g/mol
Exact Mass439.05
IUPAC Name[(2S)-3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl] 2,2,3,3,3-pentafluoropropanoate
SMILESCC(C)OC(=O)[C@H](COC(=O)C(F)(F)C(F)(F)F)NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F10NO5/c1-4(2)28-6(24)5(23-7(25)9(13,14)11(17,18)19)3-27-8(26)10(15,16)12(20,21)22/h4-5H,3H2,1-2H3,(H,23,25)/t5-/m0/s1
InChIKeyDXPJMEPBHJNMRX-YFKPBYRVSA-N
XLogP2.36
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.20
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Acetamidomalonic acid diethyl ester
CID 14041
Butan-2-yl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)-D-alaninate
CID 91979311
L-Alanine, N-(trifluoroacetyl)-, butyl ester
CID 13783312
N,O-Bis(2,2,2-trifluoroacetyl)-L-threonine methyl ester
CID 129659952
EThyl (2S)-2-(trifluoroacetamido)propanoate
CID 14778326
l-Alanine, N-(heptafluorobutyryl)-, butyl ester
CID 6425702
Serine, trifluoroacetyl-isopropyl ester
CID 6430298
L-Threonine, N-(trifluoroacetyl)-, butyl ester
CID 90470444
L-Threonine, N,O-di(trifluoroacetyl)-, trimethylsilyl ester
CID 91696454
L-Threonine, N,O-di(trifluoroacetyl)-, 2,2,3,3,3-pentafluoropropyl ester
CID 91721211
Ethyl 4-((E)-[4-(formylamino)phenyl]diazenyl)benzoate
CID 529793
ethyl (2R)-2-acetamido-3-methoxypropanoate
CID 132550883

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl] 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of [(2S)-3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl] 2,2,3,3,3-pentafluoropropanoate (CID 22213117) is [(2S)-3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl] 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for [(2S)-3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl] 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for [(2S)-3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl] 2,2,3,3,3-pentafluoropropanoate is CC(C)OC(=O)[C@H](COC(=O)C(F)(F)C(F)(F)F)NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of [(2S)-3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl] 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is DXPJMEPBHJNMRX-YFKPBYRVSA-N. The full InChI is InChI=1S/C12H11F10NO5/c1-4(2)28-6(24)5(23-7(25)9(13,14)11(17,18)19)3-27-8(26)10(15,16)12(20,21)22/h4-5H,3H2,1-2H3,(H,23,25)/t5-/m0/s1.
What are the key properties of [(2S)-3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl] 2,2,3,3,3-pentafluoropropanoate?
[(2S)-3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 439.20 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 22213117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).