(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]butanoic acid

C22H24F3NO7S — CID 121398935

IUPAC(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]butanoic acid
SMILESCC(C)(C)[C@](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C22H24F3NO7S/c1-20(2,3)21(18(27)28,26-19(29)32-14-16-7-5-4-6-8-16)13-15-9-11-17(12-10-15)33-34(30,31)22(23,24)25/h4-12H,13-14H2,1-3H3,(H,26,29)(H,27,28)/t21-/m1/s1
InChIKeyVGYIBMODKRWKKZ-OAQYLSRUSA-N
MW503.50 g/mol
LogP4.25
Rot. Bonds8

About (2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]butanoic acid

(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]butanoic acid (PubChem CID 121398935) has the molecular formula C22H24F3NO7S and a molecular weight of 503.50 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]butanoic acid
PubChem CID121398935
Molecular FormulaC22H24F3NO7S
Molecular Weight503.50 g/mol
Exact Mass503.12
IUPAC Name(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]butanoic acid
SMILESCC(C)(C)[C@](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C22H24F3NO7S/c1-20(2,3)21(18(27)28,26-19(29)32-14-16-7-5-4-6-8-16)13-15-9-11-17(12-10-15)33-34(30,31)22(23,24)25/h4-12H,13-14H2,1-3H3,(H,26,29)(H,27,28)/t21-/m1/s1
InChIKeyVGYIBMODKRWKKZ-OAQYLSRUSA-N
XLogP4.25
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 14560582
[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate
CID 122380140
butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 22865050
(2S)-4,4-difluoro-2-methyl-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66660816
benzyl (2S)-2-acetamido-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446530
(2S)-2-benzyl-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 57367743
[8-(phenylmethoxycarbonylamino)naphthalen-2-yl] trifluoromethanesulfonate
CID 58862455
(2S)-6-amino-6-oxo-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)hexanoic acid
CID 102119263
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
[4-(phenylmethoxycarbonylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 15419132
methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 102354501

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]butanoic acid (CID 121398935) is (2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]butanoic acid is CC(C)(C)[C@](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]butanoic acid?
The InChIKey is VGYIBMODKRWKKZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H24F3NO7S/c1-20(2,3)21(18(27)28,26-19(29)32-14-16-7-5-4-6-8-16)13-15-9-11-17(12-10-15)33-34(30,31)22(23,24)25/h4-12H,13-14H2,1-3H3,(H,26,29)(H,27,28)/t21-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]butanoic acid?
(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]butanoic acid has a molecular weight of 503.50 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]butanoic acid is sourced from PubChem (CID 121398935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).