[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate

C17H22ClNO5S — CID 7133279

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO5S/c1-11(2)16(12-3-5-13(18)6-4-12)17(21)24-9-15(20)19-14-7-8-25(22,23)10-14/h3-6,11,14,16H,7-10H2,1-2H3,(H,19,20)/t14-,16+/m1/s1
InChIKeyKUENFALSTLEUSJ-ZBFHGGJFSA-N
MW387.89 g/mol
LogP1.93
Rot. Bonds6

About [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 7133279) has the molecular formula C17H22ClNO5S and a molecular weight of 387.89 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID7133279
Molecular FormulaC17H22ClNO5S
Molecular Weight387.89 g/mol
Exact Mass387.09
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO5S/c1-11(2)16(12-3-5-13(18)6-4-12)17(21)24-9-15(20)19-14-7-8-25(22,23)10-14/h3-6,11,14,16H,7-10H2,1-2H3,(H,19,20)/t14-,16+/m1/s1
InChIKeyKUENFALSTLEUSJ-ZBFHGGJFSA-N
XLogP1.93
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate with MolForge

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7872890
2-[[(1R)-1-(4-chlorophenyl)-2-methylpropyl]amino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 51929396
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259878
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259881
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579632
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7749912
3-(4-chlorophenyl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-methylpropanamide
CID 110615275
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6600214
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 4034236
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 16564652
2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 2853637
2-(4-butan-2-ylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18165423

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate (CID 7133279) is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate is CC(C)[C@H](C(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is KUENFALSTLEUSJ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H22ClNO5S/c1-11(2)16(12-3-5-13(18)6-4-12)17(21)24-9-15(20)19-14-7-8-25(22,23)10-14/h3-6,11,14,16H,7-10H2,1-2H3,(H,19,20)/t14-,16+/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 387.89 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 7133279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).