(3,3-dimethyl-2-oxobutyl) (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate

C17H24ClNO5S2 — CID 2097174

IUPAC(3,3-dimethyl-2-oxobutyl) (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)C(C)(C)C
InChIInChI=1S/C17H24ClNO5S2/c1-17(2,3)15(20)11-24-16(21)14(9-10-25-4)19-26(22,23)13-7-5-12(18)6-8-13/h5-8,14,19H,9-11H2,1-4H3/t14-/m0/s1
InChIKeyGGEWGXVURNFEAP-AWEZNQCLSA-N
MW421.97 g/mol
LogP2.90
Rot. Bonds9

About (3,3-dimethyl-2-oxobutyl) (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate

(3,3-dimethyl-2-oxobutyl) (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate (PubChem CID 2097174) has the molecular formula C17H24ClNO5S2 and a molecular weight of 421.97 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
PubChem CID2097174
Molecular FormulaC17H24ClNO5S2
Molecular Weight421.97 g/mol
Exact Mass421.08
IUPAC Name(3,3-dimethyl-2-oxobutyl) (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)C(C)(C)C
InChIInChI=1S/C17H24ClNO5S2/c1-17(2,3)15(20)11-24-16(21)14(9-10-25-4)19-26(22,23)13-7-5-12(18)6-8-13/h5-8,14,19H,9-11H2,1-4H3/t14-/m0/s1
InChIKeyGGEWGXVURNFEAP-AWEZNQCLSA-N
XLogP2.90
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3,3-dimethyl-2-oxobutyl) (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

propan-2-yl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3250513
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 18474632
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 4829943
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2404524
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 5055809
[2-oxo-2-(N-propan-2-ylanilino)ethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 41101684
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 4685879
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 4002334
(3,3-dimethyl-2-oxobutyl) (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982790
1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2366566
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 25338442
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55324115

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate (CID 2097174) is (3,3-dimethyl-2-oxobutyl) (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate is CSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)C(C)(C)C.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The InChIKey is GGEWGXVURNFEAP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24ClNO5S2/c1-17(2,3)15(20)11-24-16(21)14(9-10-25-4)19-26(22,23)13-7-5-12(18)6-8-13/h5-8,14,19H,9-11H2,1-4H3/t14-/m0/s1.
What are the key properties of (3,3-dimethyl-2-oxobutyl) (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
(3,3-dimethyl-2-oxobutyl) (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate has a molecular weight of 421.97 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2097174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).