[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate

C27H28N2O6S — CID 41331010

IUPAC[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O[C@@H](C(=O)c2ccc(C)c(C)c2)c2ccccc2)cc1
InChIInChI=1S/C27H28N2O6S/c1-18-9-13-23(14-10-18)36(33,34)29-16-24(30)28-17-25(31)35-27(21-7-5-4-6-8-21)26(32)22-12-11-19(2)20(3)15-22/h4-15,27,29H,16-17H2,1-3H3,(H,28,30)/t27-/m1/s1
InChIKeyLQZQTYYDTWEDEP-HHHXNRCGSA-N
MW508.60 g/mol
LogP3.17
Rot. Bonds10

About [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate

[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate (PubChem CID 41331010) has the molecular formula C27H28N2O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate.

Molecular Properties

Compound Name[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
PubChem CID41331010
Molecular FormulaC27H28N2O6S
Molecular Weight508.60 g/mol
Exact Mass508.17
IUPAC Name[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O[C@@H](C(=O)c2ccc(C)c(C)c2)c2ccccc2)cc1
InChIInChI=1S/C27H28N2O6S/c1-18-9-13-23(14-10-18)36(33,34)29-16-24(30)28-17-25(31)35-27(21-7-5-4-6-8-21)26(32)22-12-11-19(2)20(3)15-22/h4-15,27,29H,16-17H2,1-3H3,(H,28,30)/t27-/m1/s1
InChIKeyLQZQTYYDTWEDEP-HHHXNRCGSA-N
XLogP3.17
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate with MolForge

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Related Compounds

[(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 41331100
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 41330698
benzhydryl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 4017007
[(1R)-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 9061289
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 2926086
[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 41020663
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 41313327
benzhydryl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4043289
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3282092
N-(3,4-dimethylphenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetamide
CID 9039784
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 8643953
[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 4-oxo-4-[2-(trifluoromethyl)anilino]butanoate
CID 2935695

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate?
The IUPAC name of [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate (CID 41331010) is [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate.
What is the SMILES notation for [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate?
The canonical SMILES for [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O[C@@H](C(=O)c2ccc(C)c(C)c2)c2ccccc2)cc1.
What is the InChIKey of [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate?
The InChIKey is LQZQTYYDTWEDEP-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H28N2O6S/c1-18-9-13-23(14-10-18)36(33,34)29-16-24(30)28-17-25(31)35-27(21-7-5-4-6-8-21)26(32)22-12-11-19(2)20(3)15-22/h4-15,27,29H,16-17H2,1-3H3,(H,28,30)/t27-/m1/s1.
What are the key properties of [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate?
[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate has a molecular weight of 508.60 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate is sourced from PubChem (CID 41331010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).