[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

C22H27N3O6S — CID 26873311

IUPAC[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)O[C@@H](C)C(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C22H27N3O6S/c1-16(22(28)24(3)14-18-8-6-5-7-9-18)31-21(27)15-25(4)32(29,30)20-12-10-19(11-13-20)23-17(2)26/h5-13,16H,14-15H2,1-4H3,(H,23,26)/t16-/m0/s1
InChIKeyIHKABVRCRPUDCX-INIZCTEOSA-N
MW461.54 g/mol
LogP1.86
Rot. Bonds9

About [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (PubChem CID 26873311) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
PubChem CID26873311
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)O[C@@H](C)C(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C22H27N3O6S/c1-16(22(28)24(3)14-18-8-6-5-7-9-18)31-21(27)15-25(4)32(29,30)20-12-10-19(11-13-20)23-17(2)26/h5-13,16H,14-15H2,1-4H3,(H,23,26)/t16-/m0/s1
InChIKeyIHKABVRCRPUDCX-INIZCTEOSA-N
XLogP1.86
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 9455488
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 8949896
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 42903630
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 46789221
methyl 2-[(4-acetamidophenyl)sulfonyl-benzylamino]acetate
CID 1119907
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-methyl-N-(1-phenylethyl)acetamide
CID 43022013
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8635365
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234512
N-benzyl-2-methoxy-N-methylpropanamide
CID 112685507
2-(benzenesulfonyl)-N-[4-[benzyl(methyl)sulfamoyl]phenyl]acetamide
CID 3936175
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 18268897
4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42898779

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (CID 26873311) is [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)O[C@@H](C)C(=O)N(C)Cc2ccccc2)cc1.
What is the InChIKey of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The InChIKey is IHKABVRCRPUDCX-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-16(22(28)24(3)14-18-8-6-5-7-9-18)31-21(27)15-25(4)32(29,30)20-12-10-19(11-13-20)23-17(2)26/h5-13,16H,14-15H2,1-4H3,(H,23,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate has a molecular weight of 461.54 g/mol, XLogP of 1.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 26873311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).