[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate

C21H24ClN3O6S — CID 40855373

IUPAC[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClN3O6S/c1-14(16-3-5-17(22)6-4-16)24-20(27)13-31-21(28)11-12-23-32(29,30)19-9-7-18(8-10-19)25-15(2)26/h3-10,14,23H,11-13H2,1-2H3,(H,24,27)(H,25,26)/t14-/m0/s1
InChIKeySYNNQRXSNLYDKM-AWEZNQCLSA-N
MW481.96 g/mol
LogP2.39
Rot. Bonds10

About [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate (PubChem CID 40855373) has the molecular formula C21H24ClN3O6S and a molecular weight of 481.96 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
PubChem CID40855373
Molecular FormulaC21H24ClN3O6S
Molecular Weight481.96 g/mol
Exact Mass481.11
IUPAC Name[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H24ClN3O6S/c1-14(16-3-5-17(22)6-4-16)24-20(27)13-31-21(28)11-12-23-32(29,30)19-9-7-18(8-10-19)25-15(2)26/h3-10,14,23H,11-13H2,1-2H3,(H,24,27)(H,25,26)/t14-/m0/s1
InChIKeySYNNQRXSNLYDKM-AWEZNQCLSA-N
XLogP2.39
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 7870395
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 7738856
[2-(4-chloroanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 8574931
[2-oxo-2-(propylamino)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 7870402
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(phenylcarbamoylamino)propanoate
CID 7805573
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(propylsulfamoyl)phenoxy]acetamide
CID 28552865
3-[(4-chlorophenyl)sulfonylamino]-N-(1-pyridin-4-ylethyl)propanamide
CID 24639242
3-[(4-chlorophenyl)sulfonylamino]-N-[(1R)-1-(3,4-difluorophenyl)ethyl]propanamide
CID 25493668
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602535
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 55321132
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-[(2-phenylacetyl)amino]propanoate
CID 55509058
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 30441665

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate (CID 40855373) is [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate is CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
The InChIKey is SYNNQRXSNLYDKM-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24ClN3O6S/c1-14(16-3-5-17(22)6-4-16)24-20(27)13-31-21(28)11-12-23-32(29,30)19-9-7-18(8-10-19)25-15(2)26/h3-10,14,23H,11-13H2,1-2H3,(H,24,27)(H,25,26)/t14-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate has a molecular weight of 481.96 g/mol, XLogP of 2.39, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 40855373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).