4-[methyl-[2-(2-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid

C15H19NO4S — CID 66236759

IUPAC4-[methyl-[2-(2-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
SMILESCc1ccccc1SCC(=O)N(C)C1COCC1C(=O)O
InChIInChI=1S/C15H19NO4S/c1-10-5-3-4-6-13(10)21-9-14(17)16(2)12-8-20-7-11(12)15(18)19/h3-6,11-12H,7-9H2,1-2H3,(H,18,19)
InChIKeyMODPSQINMCDFOD-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.65
Rot. Bonds5

About 4-[methyl-[2-(2-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid

4-[methyl-[2-(2-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid (PubChem CID 66236759) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-[methyl-[2-(2-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[methyl-[2-(2-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
PubChem CID66236759
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name4-[methyl-[2-(2-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
SMILESCc1ccccc1SCC(=O)N(C)C1COCC1C(=O)O
InChIInChI=1S/C15H19NO4S/c1-10-5-3-4-6-13(10)21-9-14(17)16(2)12-8-20-7-11(12)15(18)19/h3-6,11-12H,7-9H2,1-2H3,(H,18,19)
InChIKeyMODPSQINMCDFOD-UHFFFAOYSA-N
XLogP1.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[methyl-[3-(2-methylphenyl)propanoyl]amino]oxolane-3-carboxylic acid
CID 66235536
4-[methyl(3-phenoxypropanoyl)amino]oxolane-3-carboxylic acid
CID 66238376
4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66266113
N-methyl-2-(2-methylphenyl)sulfanyl-N-piperidin-4-ylacetamide;hydrochloride
CID 119442046
4-[(2-butylsulfanylacetyl)-methylamino]oxolane-3-carboxylic acid
CID 66235341
4-[3-(furan-2-yl)propanoyl-methylamino]oxolane-3-carboxylic acid
CID 66238169
4-[[2-(4-methoxyphenyl)acetyl]-methylamino]oxolane-3-carboxylic acid
CID 66238179
4-[methyl-[2-(propan-2-ylamino)acetyl]amino]oxolane-3-carboxylic acid
CID 66237430
4-[(2-iodobenzoyl)-methylamino]oxolane-3-carboxylic acid
CID 66235348
4-[3-(4-aminophenyl)propanoyl-methylamino]oxolane-3-carboxylic acid
CID 115341532
4-[furan-2-carbonyl(methyl)amino]oxolane-3-carboxylic acid
CID 66237142
4-[methyl(3-phenylpropyl)amino]oxolane-3-carboxylic acid
CID 66235785

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-(2-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[methyl-[2-(2-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid (CID 66236759) is 4-[methyl-[2-(2-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[methyl-[2-(2-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[methyl-[2-(2-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid is Cc1ccccc1SCC(=O)N(C)C1COCC1C(=O)O.
What is the InChIKey of 4-[methyl-[2-(2-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid?
The InChIKey is MODPSQINMCDFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-10-5-3-4-6-13(10)21-9-14(17)16(2)12-8-20-7-11(12)15(18)19/h3-6,11-12H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 4-[methyl-[2-(2-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid?
4-[methyl-[2-(2-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-(2-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66236759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).