[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate

C21H24FNO5S — CID 39880816

IUPAC[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)O[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H24FNO5S/c1-14-4-10-19(11-5-14)29(26,27)13-12-20(24)28-16(3)21(25)23-15(2)17-6-8-18(22)9-7-17/h4-11,15-16H,12-13H2,1-3H3,(H,23,25)/t15-,16-/m1/s1
InChIKeyVGBOIYAFJLMOBL-HZPDHXFCSA-N
MW421.49 g/mol
LogP3.11
Rot. Bonds8

About [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate

[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 39880816) has the molecular formula C21H24FNO5S and a molecular weight of 421.49 g/mol. Its IUPAC name is [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID39880816
Molecular FormulaC21H24FNO5S
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)O[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H24FNO5S/c1-14-4-10-19(11-5-14)29(26,27)13-12-20(24)28-16(3)21(25)23-15(2)17-6-8-18(22)9-7-17/h4-11,15-16H,12-13H2,1-3H3,(H,23,25)/t15-,16-/m1/s1
InChIKeyVGBOIYAFJLMOBL-HZPDHXFCSA-N
XLogP3.11
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate with MolForge

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
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[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7623956
[1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
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CID 8944829
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CID 7168624
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
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[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate (CID 39880816) is [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)O[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)cc1.
What is the InChIKey of [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is VGBOIYAFJLMOBL-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H24FNO5S/c1-14-4-10-19(11-5-14)29(26,27)13-12-20(24)28-16(3)21(25)23-15(2)17-6-8-18(22)9-7-17/h4-11,15-16H,12-13H2,1-3H3,(H,23,25)/t15-,16-/m1/s1.
What are the key properties of [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate?
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 421.49 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 39880816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).