methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate

C26H22F3NO7S — CID 87445918

IUPACmethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22F3NO7S/c1-35-24(31)23(14-16-10-12-17(13-11-16)37-38(33,34)26(27,28)29)30-25(32)36-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,30,32)/t23-/m0/s1
InChIKeyNAWZQJNGDRLMEO-QHCPKHFHSA-N
MW549.52 g/mol
LogP4.54
Rot. Bonds8

About methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate

methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate (PubChem CID 87445918) has the molecular formula C26H22F3NO7S and a molecular weight of 549.52 g/mol. Its IUPAC name is methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
PubChem CID87445918
Molecular FormulaC26H22F3NO7S
Molecular Weight549.52 g/mol
Exact Mass549.11
IUPAC Namemethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H22F3NO7S/c1-35-24(31)23(14-16-10-12-17(13-11-16)37-38(33,34)26(27,28)29)30-25(32)36-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,30,32)/t23-/m0/s1
InChIKeyNAWZQJNGDRLMEO-QHCPKHFHSA-N
XLogP4.54
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluorosulfonyloxyphenyl)propanoic acid
CID 118566779
[4-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] sulfate
CID 171158588
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341624
sodium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoate
CID 91884902
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(2-phenylpropan-2-yloxy)phenyl]propanoic acid;methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 159923012
ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034314
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-3-pyridinyl)propanoate
CID 118347527
(2S)-3-(4-acetyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 71427525
amino (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 174627656
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate (CID 87445918) is methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The InChIKey is NAWZQJNGDRLMEO-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22F3NO7S/c1-35-24(31)23(14-16-10-12-17(13-11-16)37-38(33,34)26(27,28)29)30-25(32)36-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,30,32)/t23-/m0/s1.
What are the key properties of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate?
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate has a molecular weight of 549.52 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate is sourced from PubChem (CID 87445918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).