[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate

C16H23N3O6S — CID 8643953

IUPAC[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O[C@@H](C)C(=O)N(C)C)cc1
InChIInChI=1S/C16H23N3O6S/c1-11-5-7-13(8-6-11)26(23,24)18-9-14(20)17-10-15(21)25-12(2)16(22)19(3)4/h5-8,12,18H,9-10H2,1-4H3,(H,17,20)/t12-/m0/s1
InChIKeyACHDJTPKAJZYFC-LBPRGKRZSA-N
MW385.44 g/mol
LogP-0.59
Rot. Bonds8

About [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate

[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate (PubChem CID 8643953) has the molecular formula C16H23N3O6S and a molecular weight of 385.44 g/mol. Its IUPAC name is [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate.

Molecular Properties

Compound Name[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
PubChem CID8643953
Molecular FormulaC16H23N3O6S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Name[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O[C@@H](C)C(=O)N(C)C)cc1
InChIInChI=1S/C16H23N3O6S/c1-11-5-7-13(8-6-11)26(23,24)18-9-14(20)17-10-15(21)25-12(2)16(22)19(3)4/h5-8,12,18H,9-10H2,1-4H3,(H,17,20)/t12-/m0/s1
InChIKeyACHDJTPKAJZYFC-LBPRGKRZSA-N
XLogP-0.59
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate with MolForge

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Related Compounds

[(1R)-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 9061289
benzhydryl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 4017007
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596265
[(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 41331100
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8925134
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46617584
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 41330698
[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 41331010
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839538
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8925423
[2-(cyclopropylamino)-2-oxoethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 9061234
(3-methylphenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 9061287

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate?
The IUPAC name of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate (CID 8643953) is [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate.
What is the SMILES notation for [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate?
The canonical SMILES for [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O[C@@H](C)C(=O)N(C)C)cc1.
What is the InChIKey of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate?
The InChIKey is ACHDJTPKAJZYFC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N3O6S/c1-11-5-7-13(8-6-11)26(23,24)18-9-14(20)17-10-15(21)25-12(2)16(22)19(3)4/h5-8,12,18H,9-10H2,1-4H3,(H,17,20)/t12-/m0/s1.
What are the key properties of [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate?
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate has a molecular weight of 385.44 g/mol, XLogP of -0.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate is sourced from PubChem (CID 8643953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).