3-[[1-(2-methoxyacetyl)-4-(3-methoxybenzoyl)piperazine-2-carbonyl]amino]-3-thiophen-2-ylpropanoic acid

C23H27N3O7S — CID 23768156

IUPAC3-[[1-(2-methoxyacetyl)-4-(3-methoxybenzoyl)piperazine-2-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESCOCC(=O)N1CCN(C(=O)c2cccc(OC)c2)CC1C(=O)NC(CC(=O)O)c1cccs1
InChIInChI=1S/C23H27N3O7S/c1-32-14-20(27)26-9-8-25(23(31)15-5-3-6-16(11-15)33-2)13-18(26)22(30)24-17(12-21(28)29)19-7-4-10-34-19/h3-7,10-11,17-18H,8-9,12-14H2,1-2H3,(H,24,30)(H,28,29)
InChIKeyZPIFQHDCJYNXOJ-UHFFFAOYSA-N
MW489.55 g/mol
LogP1.39
Rot. Bonds9

About 3-[[1-(2-methoxyacetyl)-4-(3-methoxybenzoyl)piperazine-2-carbonyl]amino]-3-thiophen-2-ylpropanoic acid

3-[[1-(2-methoxyacetyl)-4-(3-methoxybenzoyl)piperazine-2-carbonyl]amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 23768156) has the molecular formula C23H27N3O7S and a molecular weight of 489.55 g/mol. Its IUPAC name is 3-[[1-(2-methoxyacetyl)-4-(3-methoxybenzoyl)piperazine-2-carbonyl]amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(2-methoxyacetyl)-4-(3-methoxybenzoyl)piperazine-2-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
PubChem CID23768156
Molecular FormulaC23H27N3O7S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC Name3-[[1-(2-methoxyacetyl)-4-(3-methoxybenzoyl)piperazine-2-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESCOCC(=O)N1CCN(C(=O)c2cccc(OC)c2)CC1C(=O)NC(CC(=O)O)c1cccs1
InChIInChI=1S/C23H27N3O7S/c1-32-14-20(27)26-9-8-25(23(31)15-5-3-6-16(11-15)33-2)13-18(26)22(30)24-17(12-21(28)29)19-7-4-10-34-19/h3-7,10-11,17-18H,8-9,12-14H2,1-2H3,(H,24,30)(H,28,29)
InChIKeyZPIFQHDCJYNXOJ-UHFFFAOYSA-N
XLogP1.39
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-cyclohexyl-3-[[1-(3-methoxybenzoyl)-3-thiophen-2-ylsulfonylimidazolidine-2-carbonyl]amino]propanoic acid
CID 23879126
3-[[1-(3,4-difluorobenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23932819
N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-4-(3-fluorobenzoyl)-1-(2-methoxyacetyl)piperazine-2-carboxamide
CID 163175820
3-[[4-[2,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]-3-[(3-methoxybenzoyl)amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid
CID 11995802
methyl 3-[[1-(2-phenoxyacetyl)piperidine-4-carbonyl]amino]-3-thiophen-2-ylpropanoate
CID 55633003
3-[[1-(3,4-dimethoxybenzoyl)-3-(3-methoxybenzoyl)imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23854577
3-[(2,4-dimethoxybenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 45350859
(3-methoxyphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 51710348
3-methoxy-N-[(S)-phenyl(thiophen-2-yl)methyl]benzamide
CID 8820699
1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride
CID 119727506
3-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide;hydrochloride
CID 52984511
(3-hydroxyazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 63107497

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methoxyacetyl)-4-(3-methoxybenzoyl)piperazine-2-carbonyl]amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[[1-(2-methoxyacetyl)-4-(3-methoxybenzoyl)piperazine-2-carbonyl]amino]-3-thiophen-2-ylpropanoic acid (CID 23768156) is 3-[[1-(2-methoxyacetyl)-4-(3-methoxybenzoyl)piperazine-2-carbonyl]amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[[1-(2-methoxyacetyl)-4-(3-methoxybenzoyl)piperazine-2-carbonyl]amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[[1-(2-methoxyacetyl)-4-(3-methoxybenzoyl)piperazine-2-carbonyl]amino]-3-thiophen-2-ylpropanoic acid is COCC(=O)N1CCN(C(=O)c2cccc(OC)c2)CC1C(=O)NC(CC(=O)O)c1cccs1.
What is the InChIKey of 3-[[1-(2-methoxyacetyl)-4-(3-methoxybenzoyl)piperazine-2-carbonyl]amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is ZPIFQHDCJYNXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7S/c1-32-14-20(27)26-9-8-25(23(31)15-5-3-6-16(11-15)33-2)13-18(26)22(30)24-17(12-21(28)29)19-7-4-10-34-19/h3-7,10-11,17-18H,8-9,12-14H2,1-2H3,(H,24,30)(H,28,29).
What are the key properties of 3-[[1-(2-methoxyacetyl)-4-(3-methoxybenzoyl)piperazine-2-carbonyl]amino]-3-thiophen-2-ylpropanoic acid?
3-[[1-(2-methoxyacetyl)-4-(3-methoxybenzoyl)piperazine-2-carbonyl]amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 489.55 g/mol, XLogP of 1.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methoxyacetyl)-4-(3-methoxybenzoyl)piperazine-2-carbonyl]amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 23768156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).