3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid

C15H19NO4S — CID 64889000

IUPAC3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid
SMILESCc1cccc(CSCC(=O)NC2(C(=O)O)CCOC2)c1
InChIInChI=1S/C15H19NO4S/c1-11-3-2-4-12(7-11)8-21-9-13(17)16-15(14(18)19)5-6-20-10-15/h2-4,7H,5-6,8-10H2,1H3,(H,16,17)(H,18,19)
InChIKeyYSJGIBGBSZJGMI-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.59
Rot. Bonds6

About 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid

3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid (PubChem CID 64889000) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid
PubChem CID64889000
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid
SMILESCc1cccc(CSCC(=O)NC2(C(=O)O)CCOC2)c1
InChIInChI=1S/C15H19NO4S/c1-11-3-2-4-12(7-11)8-21-9-13(17)16-15(14(18)19)5-6-20-10-15/h2-4,7H,5-6,8-10H2,1H3,(H,16,17)(H,18,19)
InChIKeyYSJGIBGBSZJGMI-UHFFFAOYSA-N
XLogP1.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 118790500
3-[[2-(4-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
CID 64890387
2-[(3-methylphenyl)methylsulfanyl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 95933084
3-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid
CID 64890946
3-[[2-(3-aminophenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 65350121
3-[[2-(2,6-dimethylphenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 120688786
1-[(2-benzylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid
CID 81158714
3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
CID 64890580
N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 107301824
N-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 18081104
3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
CID 64890600
3-(butanoylamino)oxolane-3-carboxylic acid
CID 64889566

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid (CID 64889000) is 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid is Cc1cccc(CSCC(=O)NC2(C(=O)O)CCOC2)c1.
What is the InChIKey of 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid?
The InChIKey is YSJGIBGBSZJGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-11-3-2-4-12(7-11)8-21-9-13(17)16-15(14(18)19)5-6-20-10-15/h2-4,7H,5-6,8-10H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid?
3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 64889000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).