4-[(2-benzylsulfanylacetyl)amino]-3-methyloxolane-3-carboxylic acid

C15H19NO4S — CID 66257200

IUPAC4-[(2-benzylsulfanylacetyl)amino]-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)CSCc1ccccc1
InChIInChI=1S/C15H19NO4S/c1-15(14(18)19)10-20-7-12(15)16-13(17)9-21-8-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,16,17)(H,18,19)
InChIKeyGWEFICHDVMCBBB-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.53
Rot. Bonds6

About 4-[(2-benzylsulfanylacetyl)amino]-3-methyloxolane-3-carboxylic acid

4-[(2-benzylsulfanylacetyl)amino]-3-methyloxolane-3-carboxylic acid (PubChem CID 66257200) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-[(2-benzylsulfanylacetyl)amino]-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-benzylsulfanylacetyl)amino]-3-methyloxolane-3-carboxylic acid
PubChem CID66257200
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name4-[(2-benzylsulfanylacetyl)amino]-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)CSCc1ccccc1
InChIInChI=1S/C15H19NO4S/c1-15(14(18)19)10-20-7-12(15)16-13(17)9-21-8-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,16,17)(H,18,19)
InChIKeyGWEFICHDVMCBBB-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2-benzylsulfanylacetyl)amino]-3-methyloxolane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-(3-aminophenyl)acetyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66249930
3-methyl-4-[(2-thiophen-2-ylsulfanylacetyl)amino]oxolane-3-carboxylic acid
CID 66249495
3-methyl-4-[3-(4-methylphenyl)propanoylamino]oxolane-3-carboxylic acid
CID 66255665
4-(butanoylamino)-3-methyloxolane-3-carboxylic acid
CID 66255086
3-methyl-4-(3-methylsulfanylpropanoylamino)oxolane-3-carboxylic acid
CID 66256999
4-[[4-(hydroxymethyl)benzoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66250277
4-[(2-cyclopentylacetyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66256630
4-[(4-hydroxybenzoyl)amino]-3-methyloxolane-3-carboxylic acid
CID 66254723
4-[[2-[acetyl(methyl)amino]acetyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66248319
3-methyl-4-[(4-methylsulfanylbenzoyl)amino]oxolane-3-carboxylic acid
CID 66256255
4-(furan-2-ylmethylcarbamoylamino)-3-methyloxolane-3-carboxylic acid
CID 66248963
1-[(2-benzylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid
CID 81158714

Frequently Asked Questions

What is the IUPAC name of 4-[(2-benzylsulfanylacetyl)amino]-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4-[(2-benzylsulfanylacetyl)amino]-3-methyloxolane-3-carboxylic acid (CID 66257200) is 4-[(2-benzylsulfanylacetyl)amino]-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2-benzylsulfanylacetyl)amino]-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2-benzylsulfanylacetyl)amino]-3-methyloxolane-3-carboxylic acid is CC1(C(=O)O)COCC1NC(=O)CSCc1ccccc1.
What is the InChIKey of 4-[(2-benzylsulfanylacetyl)amino]-3-methyloxolane-3-carboxylic acid?
The InChIKey is GWEFICHDVMCBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-15(14(18)19)10-20-7-12(15)16-13(17)9-21-8-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(2-benzylsulfanylacetyl)amino]-3-methyloxolane-3-carboxylic acid?
4-[(2-benzylsulfanylacetyl)amino]-3-methyloxolane-3-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzylsulfanylacetyl)amino]-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 66257200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).