ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate

C33H31NO7S — CID 23034314

IUPACethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H31NO7S/c1-3-39-32(35)31(20-23-14-16-24(17-15-23)41-42(37,38)25-18-12-22(2)13-19-25)34-33(36)40-21-30-28-10-6-4-8-26(28)27-9-5-7-11-29(27)30/h4-19,30-31H,3,20-21H2,1-2H3,(H,34,36)
InChIKeyIQJQMMKYAZRNBF-UHFFFAOYSA-N
MW585.68 g/mol
LogP5.78
Rot. Bonds10

About ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate

ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate (PubChem CID 23034314) has the molecular formula C33H31NO7S and a molecular weight of 585.68 g/mol. Its IUPAC name is ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
PubChem CID23034314
Molecular FormulaC33H31NO7S
Molecular Weight585.68 g/mol
Exact Mass585.18
IUPAC Nameethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H31NO7S/c1-3-39-32(35)31(20-23-14-16-24(17-15-23)41-42(37,38)25-18-12-22(2)13-19-25)34-33(36)40-21-30-28-10-6-4-8-26(28)27-9-5-7-11-29(27)30/h4-19,30-31H,3,20-21H2,1-2H3,(H,34,36)
InChIKeyIQJQMMKYAZRNBF-UHFFFAOYSA-N
XLogP5.78
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.68
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87298150
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate
CID 118944728
sodium (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoate
CID 91884902
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid
CID 170882315
[4-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] sulfate
CID 171158588
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87445918
methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296825
ethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonyloxyphenyl)propanoate
CID 87298407
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluorosulfonyloxyphenyl)propanoic acid
CID 118566779
benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034159
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-propylphenyl)propanoic acid
CID 170881799

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
The IUPAC name of ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate (CID 23034314) is ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate.
What is the SMILES notation for ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
The canonical SMILES for ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate is CCOC(=O)C(Cc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
The InChIKey is IQJQMMKYAZRNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO7S/c1-3-39-32(35)31(20-23-14-16-24(17-15-23)41-42(37,38)25-18-12-22(2)13-19-25)34-33(36)40-21-30-28-10-6-4-8-26(28)27-9-5-7-11-29(27)30/h4-19,30-31H,3,20-21H2,1-2H3,(H,34,36).
What are the key properties of ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate has a molecular weight of 585.68 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate is sourced from PubChem (CID 23034314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).