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

C16H21NO4S — CID 120543228

IUPAC4-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
SMILESCc1ccccc1SCC(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C16H21NO4S/c1-12-4-2-3-5-13(12)22-10-14(18)17-11-16(15(19)20)6-8-21-9-7-16/h2-5H,6-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyVFWAAKFQBQABHQ-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.08
Rot. Bonds6

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

4-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120543228) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 4-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120543228
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name4-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
SMILESCc1ccccc1SCC(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C16H21NO4S/c1-12-4-2-3-5-13(12)22-10-14(18)17-11-16(15(19)20)6-8-21-9-7-16/h2-5H,6-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyVFWAAKFQBQABHQ-UHFFFAOYSA-N
XLogP2.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311981
1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544916
4-[[[2-(2,4-dimethylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541962
4-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542342
4-[[(2-anilinoacetyl)amino]methyl]oxane-4-carboxylic acid
CID 115439975
4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541823
4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid
CID 120542743
4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid
CID 120542726
1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362768
N-(2-methyl-2-morpholin-4-ylpropyl)-2-(2-methylphenyl)sulfanylacetamide
CID 51163397
4-[[2-(2-chlorophenyl)sulfanylpropanoylamino]methyl]oxane-4-carboxylic acid
CID 120541875
2-(2-methylphenyl)sulfanyl-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]acetamide
CID 2481504

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid (CID 120543228) is 4-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid is Cc1ccccc1SCC(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is VFWAAKFQBQABHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-12-4-2-3-5-13(12)22-10-14(18)17-11-16(15(19)20)6-8-21-9-7-16/h2-5H,6-11H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 323.41 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120543228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).