3-[3-(3-methylphenyl)propanoylamino]thiolane-3-carboxylic acid

C15H19NO3S — CID 62367417

IUPAC3-[3-(3-methylphenyl)propanoylamino]thiolane-3-carboxylic acid
SMILESCc1cccc(CCC(=O)NC2(C(=O)O)CCSC2)c1
InChIInChI=1S/C15H19NO3S/c1-11-3-2-4-12(9-11)5-6-13(17)16-15(14(18)19)7-8-20-10-15/h2-4,9H,5-8,10H2,1H3,(H,16,17)(H,18,19)
InChIKeySOGBRDDLSCVGPU-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.00
Rot. Bonds5

About 3-[3-(3-methylphenyl)propanoylamino]thiolane-3-carboxylic acid

3-[3-(3-methylphenyl)propanoylamino]thiolane-3-carboxylic acid (PubChem CID 62367417) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[3-(3-methylphenyl)propanoylamino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[3-(3-methylphenyl)propanoylamino]thiolane-3-carboxylic acid
PubChem CID62367417
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name3-[3-(3-methylphenyl)propanoylamino]thiolane-3-carboxylic acid
SMILESCc1cccc(CCC(=O)NC2(C(=O)O)CCSC2)c1
InChIInChI=1S/C15H19NO3S/c1-11-3-2-4-12(9-11)5-6-13(17)16-15(14(18)19)7-8-20-10-15/h2-4,9H,5-8,10H2,1H3,(H,16,17)(H,18,19)
InChIKeySOGBRDDLSCVGPU-UHFFFAOYSA-N
XLogP2.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[3-(2-methylphenyl)propanoylamino]thiolane-3-carboxylic acid
CID 129367837
(3S)-3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]thiolane-3-carboxylic acid
CID 125136907
N-[(4-hydroxythian-4-yl)methyl]-3-(3-methylphenyl)propanamide
CID 111484634
3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiolane-3-carboxylic acid
CID 120688537
1-[3-(3-bromophenyl)propanoylamino]cyclopropane-1-carboxylic acid
CID 65450964
4-(3-methylanilino)thiane-4-carboxylic acid
CID 55137542
1-[2-(3-methylphenyl)ethylamino]cyclopentane-1-carboxylic acid
CID 114999787
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-(3-methylphenyl)propanamide
CID 115362508
1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclopentane-1-carboxylic acid
CID 120515051
N-[4-(chloromethyl)oxan-4-yl]-3-(3-methylphenyl)propanamide
CID 106300497
(3S)-3-[3-(3,4-dimethylphenoxy)propanoylamino]thiolane-3-carboxylic acid
CID 125136905
1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclohexane-1-carboxylic acid
CID 120512710

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylphenyl)propanoylamino]thiolane-3-carboxylic acid?
The IUPAC name of 3-[3-(3-methylphenyl)propanoylamino]thiolane-3-carboxylic acid (CID 62367417) is 3-[3-(3-methylphenyl)propanoylamino]thiolane-3-carboxylic acid.
What is the SMILES notation for 3-[3-(3-methylphenyl)propanoylamino]thiolane-3-carboxylic acid?
The canonical SMILES for 3-[3-(3-methylphenyl)propanoylamino]thiolane-3-carboxylic acid is Cc1cccc(CCC(=O)NC2(C(=O)O)CCSC2)c1.
What is the InChIKey of 3-[3-(3-methylphenyl)propanoylamino]thiolane-3-carboxylic acid?
The InChIKey is SOGBRDDLSCVGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-11-3-2-4-12(9-11)5-6-13(17)16-15(14(18)19)7-8-20-10-15/h2-4,9H,5-8,10H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[3-(3-methylphenyl)propanoylamino]thiolane-3-carboxylic acid?
3-[3-(3-methylphenyl)propanoylamino]thiolane-3-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylphenyl)propanoylamino]thiolane-3-carboxylic acid is sourced from PubChem (CID 62367417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).