[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate

C22H26N2O8S — CID 55421868

IUPAC[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate
SMILESCOc1ccc(CNC(=O)C(C)OC(=O)CNS(=O)(=O)c2ccc(C(C)=O)cc2)cc1OC
InChIInChI=1S/C22H26N2O8S/c1-14(25)17-6-8-18(9-7-17)33(28,29)24-13-21(26)32-15(2)22(27)23-12-16-5-10-19(30-3)20(11-16)31-4/h5-11,15,24H,12-13H2,1-4H3,(H,23,27)
InChIKeyCRMUIGHAXCMUAN-UHFFFAOYSA-N
MW478.52 g/mol
LogP1.43
Rot. Bonds11

About [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate

[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate (PubChem CID 55421868) has the molecular formula C22H26N2O8S and a molecular weight of 478.52 g/mol. Its IUPAC name is [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate
PubChem CID55421868
Molecular FormulaC22H26N2O8S
Molecular Weight478.52 g/mol
Exact Mass478.14
IUPAC Name[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate
SMILESCOc1ccc(CNC(=O)C(C)OC(=O)CNS(=O)(=O)c2ccc(C(C)=O)cc2)cc1OC
InChIInChI=1S/C22H26N2O8S/c1-14(25)17-6-8-18(9-7-17)33(28,29)24-13-21(26)32-15(2)22(27)23-12-16-5-10-19(30-3)20(11-16)31-4/h5-11,15,24H,12-13H2,1-4H3,(H,23,27)
InChIKeyCRMUIGHAXCMUAN-UHFFFAOYSA-N
XLogP1.43
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate with MolForge

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Related Compounds

[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 8603350
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 8576950
[1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 55421866
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575816
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 55416557
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 55420565
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061428
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8735468
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7765594
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999023
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8617140
(2S)-2-[(4-chlorophenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 27647424

Frequently Asked Questions

What is the IUPAC name of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate?
The IUPAC name of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate (CID 55421868) is [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate?
The canonical SMILES for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate is COc1ccc(CNC(=O)C(C)OC(=O)CNS(=O)(=O)c2ccc(C(C)=O)cc2)cc1OC.
What is the InChIKey of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate?
The InChIKey is CRMUIGHAXCMUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O8S/c1-14(25)17-6-8-18(9-7-17)33(28,29)24-13-21(26)32-15(2)22(27)23-12-16-5-10-19(30-3)20(11-16)31-4/h5-11,15,24H,12-13H2,1-4H3,(H,23,27).
What are the key properties of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate?
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate has a molecular weight of 478.52 g/mol, XLogP of 1.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 55421868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).