[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

C21H26N2O5S — CID 7234512

IUPAC[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)N(C)Cc2ccccc2)cc1C
InChIInChI=1S/C21H26N2O5S/c1-15-10-11-19(12-16(15)2)29(26,27)22-13-20(24)28-17(3)21(25)23(4)14-18-8-6-5-7-9-18/h5-12,17,22H,13-14H2,1-4H3/t17-/m0/s1
InChIKeyJHYHTAHIKKVFDO-KRWDZBQOSA-N
MW418.52 g/mol
LogP2.17
Rot. Bonds8

About [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (PubChem CID 7234512) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
PubChem CID7234512
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)N(C)Cc2ccccc2)cc1C
InChIInChI=1S/C21H26N2O5S/c1-15-10-11-19(12-16(15)2)29(26,27)22-13-20(24)28-17(3)21(25)23(4)14-18-8-6-5-7-9-18/h5-12,17,22H,13-14H2,1-4H3/t17-/m0/s1
InChIKeyJHYHTAHIKKVFDO-KRWDZBQOSA-N
XLogP2.17
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234535
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55312176
propan-2-yl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 43010505
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55373201
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-methylbenzoate
CID 55380208
N-[3-[benzyl(methyl)amino]propyl]-3,4-dimethylbenzenesulfonamide
CID 110446606
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate
CID 55998949
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 26873311
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234504
N-benzyl-2-methoxy-N-methylpropanamide
CID 112685507
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-3-sulfamoylbenzoate
CID 46660030
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234471

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The IUPAC name of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (CID 7234512) is [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The canonical SMILES for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)N(C)Cc2ccccc2)cc1C.
What is the InChIKey of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The InChIKey is JHYHTAHIKKVFDO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-15-10-11-19(12-16(15)2)29(26,27)22-13-20(24)28-17(3)21(25)23(4)14-18-8-6-5-7-9-18/h5-12,17,22H,13-14H2,1-4H3/t17-/m0/s1.
What are the key properties of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate has a molecular weight of 418.52 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 7234512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).