[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate

C18H28N2O5S2 — CID 7953858

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NS(=O)(=O)c1cc(C)ccc1C)C(=O)OCC(=O)NC(C)C
InChIInChI=1S/C18H28N2O5S2/c1-12(2)19-17(21)11-25-18(22)15(8-9-26-5)20-27(23,24)16-10-13(3)6-7-14(16)4/h6-7,10,12,15,20H,8-9,11H2,1-5H3,(H,19,21)/t15-/m0/s1
InChIKeyDQXPYBQHYSTLHO-HNNXBMFYSA-N
MW416.57 g/mol
LogP1.77
Rot. Bonds10

About [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate

[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate (PubChem CID 7953858) has the molecular formula C18H28N2O5S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
PubChem CID7953858
Molecular FormulaC18H28N2O5S2
Molecular Weight416.57 g/mol
Exact Mass416.14
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NS(=O)(=O)c1cc(C)ccc1C)C(=O)OCC(=O)NC(C)C
InChIInChI=1S/C18H28N2O5S2/c1-12(2)19-17(21)11-25-18(22)15(8-9-26-5)20-27(23,24)16-10-13(3)6-7-14(16)4/h6-7,10,12,15,20H,8-9,11H2,1-5H3,(H,19,21)/t15-/m0/s1
InChIKeyDQXPYBQHYSTLHO-HNNXBMFYSA-N
XLogP1.77
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

(4-methylphenyl)methyl (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 7953857
benzyl (2R)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 7953873
[(1R)-1-cyanoethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 7953870
N-(3-acetamidophenyl)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 24686272
2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(3,4,5-trimethoxyphenyl)butanamide
CID 24536653
2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)butanamide
CID 75191877
[2-(methylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982750
[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 2409511
propan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3569774
N-[1-[2-(1H-indole-3-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 24541315
2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642117
propan-2-yl 2-[(3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3668792

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate (CID 7953858) is [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate is CSCC[C@H](NS(=O)(=O)c1cc(C)ccc1C)C(=O)OCC(=O)NC(C)C.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The InChIKey is DQXPYBQHYSTLHO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N2O5S2/c1-12(2)19-17(21)11-25-18(22)15(8-9-26-5)20-27(23,24)16-10-13(3)6-7-14(16)4/h6-7,10,12,15,20H,8-9,11H2,1-5H3,(H,19,21)/t15-/m0/s1.
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate has a molecular weight of 416.57 g/mol, XLogP of 1.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 7953858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).