4-[[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid

C18H25NO6S — CID 120543391

IUPAC4-[[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)NCC2(C(=O)O)CCOCC2)cc1
InChIInChI=1S/C18H25NO6S/c1-13(2)26(23,24)15-5-3-14(4-6-15)11-16(20)19-12-18(17(21)22)7-9-25-10-8-18/h3-6,13H,7-12H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyCMYHKBWPKNWHST-UHFFFAOYSA-N
MW383.47 g/mol
LogP1.41
Rot. Bonds7

About 4-[[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid

4-[[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120543391) has the molecular formula C18H25NO6S and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-[[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120543391
Molecular FormulaC18H25NO6S
Molecular Weight383.47 g/mol
Exact Mass383.14
IUPAC Name4-[[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)NCC2(C(=O)O)CCOCC2)cc1
InChIInChI=1S/C18H25NO6S/c1-13(2)26(23,24)15-5-3-14(4-6-15)11-16(20)19-12-18(17(21)22)7-9-25-10-8-18/h3-6,13H,7-12H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyCMYHKBWPKNWHST-UHFFFAOYSA-N
XLogP1.41
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[2-(6-methyl-3-pyridinyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541563
1-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544615
4-[[(2-thiophen-3-ylacetyl)amino]methyl]oxane-4-carboxylic acid
CID 113309985
4-[[[2-(5-methylthiophen-2-yl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542368
N-[2-(oxan-4-ylsulfanyl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 121152792
4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 115438203
4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541531
4-[[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542026
1-[[[2-(4-hydroxyphenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115449344
4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]oxane-4-carboxylic acid
CID 120543312
1-morpholin-4-yl-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 16838369
1-[[(2-phenylacetyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449471

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid (CID 120543391) is 4-[[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid is CC(C)S(=O)(=O)c1ccc(CC(=O)NCC2(C(=O)O)CCOCC2)cc1.
What is the InChIKey of 4-[[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is CMYHKBWPKNWHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6S/c1-13(2)26(23,24)15-5-3-14(4-6-15)11-16(20)19-12-18(17(21)22)7-9-25-10-8-18/h3-6,13H,7-12H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-[[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 383.47 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120543391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).