benzyl (2R)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate

C20H25NO4S2 — CID 7953873

IUPACbenzyl (2R)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NS(=O)(=O)c1cc(C)ccc1C)C(=O)OCc1ccccc1
InChIInChI=1S/C20H25NO4S2/c1-15-9-10-16(2)19(13-15)27(23,24)21-18(11-12-26-3)20(22)25-14-17-7-5-4-6-8-17/h4-10,13,18,21H,11-12,14H2,1-3H3/t18-/m1/s1
InChIKeySZLIHJGRSTZDQQ-GOSISDBHSA-N
MW407.56 g/mol
LogP3.45
Rot. Bonds9

About benzyl (2R)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate

benzyl (2R)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate (PubChem CID 7953873) has the molecular formula C20H25NO4S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is benzyl (2R)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
PubChem CID7953873
Molecular FormulaC20H25NO4S2
Molecular Weight407.56 g/mol
Exact Mass407.12
IUPAC Namebenzyl (2R)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NS(=O)(=O)c1cc(C)ccc1C)C(=O)OCc1ccccc1
InChIInChI=1S/C20H25NO4S2/c1-15-9-10-16(2)19(13-15)27(23,24)21-18(11-12-26-3)20(22)25-14-17-7-5-4-6-8-17/h4-10,13,18,21H,11-12,14H2,1-3H3/t18-/m1/s1
InChIKeySZLIHJGRSTZDQQ-GOSISDBHSA-N
XLogP3.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylphenyl)methyl (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 7953857
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 7953858
[(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
N-[1-[2-(1H-indole-3-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 24541315
2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-4-ylmethyl)butanamide
CID 75191877
(4-methylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579686
N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 24537371
2,5-dimethyl-N-[4-methylsulfanyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzenesulfonamide
CID 24539917
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of benzyl (2R)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate (CID 7953873) is benzyl (2R)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for benzyl (2R)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for benzyl (2R)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate is CSCC[C@@H](NS(=O)(=O)c1cc(C)ccc1C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The InChIKey is SZLIHJGRSTZDQQ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25NO4S2/c1-15-9-10-16(2)19(13-15)27(23,24)21-18(11-12-26-3)20(22)25-14-17-7-5-4-6-8-17/h4-10,13,18,21H,11-12,14H2,1-3H3/t18-/m1/s1.
What are the key properties of benzyl (2R)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
benzyl (2R)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate has a molecular weight of 407.56 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 7953873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).