4-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid

C18H25NO4S — CID 120542342

IUPAC4-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
SMILESCC(C)c1ccc(SCC(=O)NCC2(C(=O)O)CCOCC2)cc1
InChIInChI=1S/C18H25NO4S/c1-13(2)14-3-5-15(6-4-14)24-11-16(20)19-12-18(17(21)22)7-9-23-10-8-18/h3-6,13H,7-12H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyPLCZONMJOZTOGT-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.90
Rot. Bonds7

About 4-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid

4-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542342) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is 4-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120542342
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name4-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
SMILESCC(C)c1ccc(SCC(=O)NCC2(C(=O)O)CCOCC2)cc1
InChIInChI=1S/C18H25NO4S/c1-13(2)14-3-5-15(6-4-14)24-11-16(20)19-12-18(17(21)22)7-9-23-10-8-18/h3-6,13H,7-12H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyPLCZONMJOZTOGT-UHFFFAOYSA-N
XLogP2.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120543228
4-[[[2-(2,4-dimethylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541962
1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362768
4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid
CID 120542743
1-[[[2-(4-fluorophenyl)sulfanylacetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81361689
N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylsulfanylacetamide
CID 79039200
4-[[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541625
4-[[(2-anilinoacetyl)amino]methyl]oxane-4-carboxylic acid
CID 115439975
N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylacetamide
CID 75538689
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294
4-[[2-(2-methyl-5-propan-2-ylphenoxy)propanoylamino]methyl]oxane-4-carboxylic acid
CID 120542344
4-[[3-(4-methoxyphenyl)pentanoylamino]methyl]oxane-4-carboxylic acid
CID 120690092

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid (CID 120542342) is 4-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid is CC(C)c1ccc(SCC(=O)NCC2(C(=O)O)CCOCC2)cc1.
What is the InChIKey of 4-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is PLCZONMJOZTOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-13(2)14-3-5-15(6-4-14)24-11-16(20)19-12-18(17(21)22)7-9-23-10-8-18/h3-6,13H,7-12H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 351.47 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).