[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate

C21H24Cl2N2O5S — CID 16565689

IUPAC[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate
SMILESCC(CCc1ccccc1)NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H24Cl2N2O5S/c1-14(8-9-16-6-4-3-5-7-16)24-20(26)13-30-21(27)15(2)25-31(28,29)17-10-11-18(22)19(23)12-17/h3-7,10-12,14-15,25H,8-9,13H2,1-2H3,(H,24,26)/t14?,15-/m0/s1
InChIKeyYXIDRQFORRDQAE-LOACHALJSA-N
MW487.41 g/mol
LogP3.34
Rot. Bonds10

About [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate (PubChem CID 16565689) has the molecular formula C21H24Cl2N2O5S and a molecular weight of 487.41 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate
PubChem CID16565689
Molecular FormulaC21H24Cl2N2O5S
Molecular Weight487.41 g/mol
Exact Mass486.08
IUPAC Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate
SMILESCC(CCc1ccccc1)NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H24Cl2N2O5S/c1-14(8-9-16-6-4-3-5-7-16)24-20(26)13-30-21(27)15(2)25-31(28,29)17-10-11-18(22)19(23)12-17/h3-7,10-12,14-15,25H,8-9,13H2,1-2H3,(H,24,26)/t14?,15-/m0/s1
InChIKeyYXIDRQFORRDQAE-LOACHALJSA-N
XLogP3.34
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

2-chloro-5-[[(2R)-4-phenylbutan-2-yl]sulfamoyl]benzoate
CID 2439942
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate
CID 16565738
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate
CID 2091272
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate
CID 2091273
ethyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3798120
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5013903
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55936254
methyl 2-[[2-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 55936701
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-methyl-5-methylsulfonylbenzoate
CID 16518241
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-chlorobenzoate
CID 2365167
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-methylsulfonylbenzoate
CID 2528846
(2S)-N,N'-dibenzyl-2-[(3,4-dichlorophenyl)sulfonylamino]pentanediamide
CID 25197369

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate (CID 16565689) is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate is CC(CCc1ccccc1)NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate?
The InChIKey is YXIDRQFORRDQAE-LOACHALJSA-N. The full InChI is InChI=1S/C21H24Cl2N2O5S/c1-14(8-9-16-6-4-3-5-7-16)24-20(26)13-30-21(27)15(2)25-31(28,29)17-10-11-18(22)19(23)12-17/h3-7,10-12,14-15,25H,8-9,13H2,1-2H3,(H,24,26)/t14?,15-/m0/s1.
What are the key properties of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate?
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate has a molecular weight of 487.41 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 16565689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).