methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-fluorophenyl)propanoate

C23H29FN2O5S — CID 55996607

IUPACmethyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H29FN2O5S/c1-23(2,3)17-7-11-19(12-8-17)32(29,30)25-14-13-21(27)26-20(15-22(28)31-4)16-5-9-18(24)10-6-16/h5-12,20,25H,13-15H2,1-4H3,(H,26,27)
InChIKeyDDOXAQPJKYGXPU-UHFFFAOYSA-N
MW464.56 g/mol
LogP3.21
Rot. Bonds9

About methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-fluorophenyl)propanoate

methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-fluorophenyl)propanoate (PubChem CID 55996607) has the molecular formula C23H29FN2O5S and a molecular weight of 464.56 g/mol. Its IUPAC name is methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-fluorophenyl)propanoate
PubChem CID55996607
Molecular FormulaC23H29FN2O5S
Molecular Weight464.56 g/mol
Exact Mass464.18
IUPAC Namemethyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H29FN2O5S/c1-23(2,3)17-7-11-19(12-8-17)32(29,30)25-14-13-21(27)26-20(15-22(28)31-4)16-5-9-18(24)10-6-16/h5-12,20,25H,13-15H2,1-4H3,(H,26,27)
InChIKeyDDOXAQPJKYGXPU-UHFFFAOYSA-N
XLogP3.21
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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3-[(4-Tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
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5-(3-Fluorophenyl)sulfonyl-4-phenyl-1,5-diazacycloundecan-2-one
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(3S)-N-benzyl-3-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide
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1-(4-Tert-butylbenzenesulfonyl)-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53011256
methyl (2R,3S)-3-[[(4-fluorophenyl)sulfonylamino]methyl]-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
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3-[3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-fluorophenyl)propanoate (CID 55996607) is methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-fluorophenyl)propanoate is COC(=O)CC(NC(=O)CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccc(F)cc1.
What is the InChIKey of methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-fluorophenyl)propanoate?
The InChIKey is DDOXAQPJKYGXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O5S/c1-23(2,3)17-7-11-19(12-8-17)32(29,30)25-14-13-21(27)26-20(15-22(28)31-4)16-5-9-18(24)10-6-16/h5-12,20,25H,13-15H2,1-4H3,(H,26,27).
What are the key properties of methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-fluorophenyl)propanoate?
methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-fluorophenyl)propanoate has a molecular weight of 464.56 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 55996607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).