[(2S)-3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate

C26H28F17NO6S — CID 57328160

IUPAC[(2S)-3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@H](COS(C)(=O)=O)Cc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C26H28F17NO6S/c1-18(2,3)50-17(45)44-15(13-49-51(4,46)47)12-14-6-8-16(9-7-14)48-11-5-10-19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)43/h6-9,15H,5,10-13H2,1-4H3,(H,44,45)/t15-/m0/s1
InChIKeyYCHTVCAESXKEMZ-HNNXBMFYSA-N
MW805.54 g/mol
LogP8.27
Rot. Bonds17

About [(2S)-3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate

[(2S)-3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate (PubChem CID 57328160) has the molecular formula C26H28F17NO6S and a molecular weight of 805.54 g/mol. Its IUPAC name is [(2S)-3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
PubChem CID57328160
Molecular FormulaC26H28F17NO6S
Molecular Weight805.54 g/mol
Exact Mass805.14
IUPAC Name[(2S)-3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@H](COS(C)(=O)=O)Cc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C26H28F17NO6S/c1-18(2,3)50-17(45)44-15(13-49-51(4,46)47)12-14-6-8-16(9-7-14)48-11-5-10-19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)43/h6-9,15H,5,10-13H2,1-4H3,(H,44,45)/t15-/m0/s1
InChIKeyYCHTVCAESXKEMZ-HNNXBMFYSA-N
XLogP8.27
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.54
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S)-3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
CID 87254274
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfonylbenzene
CID 54588144
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] methanesulfonate
CID 90242861
[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl] methanesulfonate
CID 89037696
3-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl methanesulfonate
CID 164592467
tert-butyl N-[(2S)-1-ethoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate
CID 155355525
tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid
CID 174641780
tert-butyl N-[(2R)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]carbamate;[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 158415093
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
tert-butyl N-[(2R)-1-hydroxy-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-2-yl]carbamate
CID 86606738
tert-butyl 2-[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]acetate
CID 163650444

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The IUPAC name of [(2S)-3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate (CID 57328160) is [(2S)-3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate.
What is the SMILES notation for [(2S)-3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The canonical SMILES for [(2S)-3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate is CC(C)(C)OC(=O)N[C@H](COS(C)(=O)=O)Cc1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of [(2S)-3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The InChIKey is YCHTVCAESXKEMZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H28F17NO6S/c1-18(2,3)50-17(45)44-15(13-49-51(4,46)47)12-14-6-8-16(9-7-14)48-11-5-10-19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)43/h6-9,15H,5,10-13H2,1-4H3,(H,44,45)/t15-/m0/s1.
What are the key properties of [(2S)-3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
[(2S)-3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate has a molecular weight of 805.54 g/mol, XLogP of 8.27, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate is sourced from PubChem (CID 57328160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).