3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiolane-3-carboxylic acid

C17H21NO4S — CID 120688537

IUPAC3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiolane-3-carboxylic acid
SMILESCc1ccc(C)c(C(=O)CCC(=O)NC2(C(=O)O)CCSC2)c1
InChIInChI=1S/C17H21NO4S/c1-11-3-4-12(2)13(9-11)14(19)5-6-15(20)18-17(16(21)22)7-8-23-10-17/h3-4,9H,5-8,10H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyJLFBPCGMEQHJLA-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.34
Rot. Bonds6

About 3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiolane-3-carboxylic acid

3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiolane-3-carboxylic acid (PubChem CID 120688537) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is 3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiolane-3-carboxylic acid
PubChem CID120688537
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiolane-3-carboxylic acid
SMILESCc1ccc(C)c(C(=O)CCC(=O)NC2(C(=O)O)CCSC2)c1
InChIInChI=1S/C17H21NO4S/c1-11-3-4-12(2)13(9-11)14(19)5-6-15(20)18-17(16(21)22)7-8-23-10-17/h3-4,9H,5-8,10H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyJLFBPCGMEQHJLA-UHFFFAOYSA-N
XLogP2.34
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(3-methylphenyl)propanoylamino]thiolane-3-carboxylic acid
CID 62367417
1-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-N,N-diethylcyclohexane-1-carboxamide
CID 55981090
methyl 1-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-4-methylcyclohexane-1-carboxylate
CID 55979639
(3S)-3-[3-(2-methylphenyl)propanoylamino]thiolane-3-carboxylic acid
CID 129367837
N-(2-amino-2-methylpropyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 119628325
(3S)-3-[3-(3,4-dimethylphenoxy)propanoylamino]thiolane-3-carboxylic acid
CID 125136905
3-[(2-fluoro-5-methylbenzoyl)amino]thiolane-3-carboxylic acid
CID 62514960
N-(1-cyanocyclopentyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 87017526
(3S)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid
CID 125148894
(3R)-3-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]thiolane-3-carboxylic acid
CID 125148893
5-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-2,4-dimethylbenzoic acid
CID 120689942
2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 120687054

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiolane-3-carboxylic acid?
The IUPAC name of 3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiolane-3-carboxylic acid (CID 120688537) is 3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiolane-3-carboxylic acid.
What is the SMILES notation for 3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiolane-3-carboxylic acid?
The canonical SMILES for 3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiolane-3-carboxylic acid is Cc1ccc(C)c(C(=O)CCC(=O)NC2(C(=O)O)CCSC2)c1.
What is the InChIKey of 3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiolane-3-carboxylic acid?
The InChIKey is JLFBPCGMEQHJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-11-3-4-12(2)13(9-11)14(19)5-6-15(20)18-17(16(21)22)7-8-23-10-17/h3-4,9H,5-8,10H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiolane-3-carboxylic acid?
3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiolane-3-carboxylic acid has a molecular weight of 335.43 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 120688537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).