3-[2-(2-methylanilino)-2-oxoethyl]sulfinylbutanoic acid

C13H17NO4S — CID 66115295

IUPAC3-[2-(2-methylanilino)-2-oxoethyl]sulfinylbutanoic acid
SMILESCc1ccccc1NC(=O)CS(=O)C(C)CC(=O)O
InChIInChI=1S/C13H17NO4S/c1-9-5-3-4-6-11(9)14-12(15)8-19(18)10(2)7-13(16)17/h3-6,10H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyOCIJFVDSCPMHCA-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.55
Rot. Bonds6

About 3-[2-(2-methylanilino)-2-oxoethyl]sulfinylbutanoic acid

3-[2-(2-methylanilino)-2-oxoethyl]sulfinylbutanoic acid (PubChem CID 66115295) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-[2-(2-methylanilino)-2-oxoethyl]sulfinylbutanoic acid.

Molecular Properties

Compound Name3-[2-(2-methylanilino)-2-oxoethyl]sulfinylbutanoic acid
PubChem CID66115295
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name3-[2-(2-methylanilino)-2-oxoethyl]sulfinylbutanoic acid
SMILESCc1ccccc1NC(=O)CS(=O)C(C)CC(=O)O
InChIInChI=1S/C13H17NO4S/c1-9-5-3-4-6-11(9)14-12(15)8-19(18)10(2)7-13(16)17/h3-6,10H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyOCIJFVDSCPMHCA-UHFFFAOYSA-N
XLogP1.55
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-aminopropan-2-ylsulfinyl)-N-(2-methylphenyl)acetamide
CID 81187833
(3R)-N-(2-methylphenyl)-3-phenylbutanamide
CID 7946569
3-[(2-methylphenyl)carbamoylamino]butanoic acid
CID 61196856
3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfinylpropanoic acid
CID 123114275
2-(1-aminopropan-2-ylsulfinyl)-N-(2-chlorophenyl)acetamide
CID 81186906
N-(2-methylphenyl)propanamide;molecular hydrogen
CID 143153627
2-[2-(2-chloroanilino)-2-oxoethyl]sulfinylpropanoic acid
CID 54883256
4-hydroxy-N-(2-methylphenyl)pentanamide
CID 79017195
2-(2-amino-3-methylphenyl)sulfinyl-N-(2-methylphenyl)acetamide
CID 81188078
(3R)-3-acetamido-N-(2-methylphenyl)-3-phenylpropanamide
CID 2599103
4-[[2-(2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123106760
N-(2-methylphenyl)-3-oxobutanamide
CID 7154

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylanilino)-2-oxoethyl]sulfinylbutanoic acid?
The IUPAC name of 3-[2-(2-methylanilino)-2-oxoethyl]sulfinylbutanoic acid (CID 66115295) is 3-[2-(2-methylanilino)-2-oxoethyl]sulfinylbutanoic acid.
What is the SMILES notation for 3-[2-(2-methylanilino)-2-oxoethyl]sulfinylbutanoic acid?
The canonical SMILES for 3-[2-(2-methylanilino)-2-oxoethyl]sulfinylbutanoic acid is Cc1ccccc1NC(=O)CS(=O)C(C)CC(=O)O.
What is the InChIKey of 3-[2-(2-methylanilino)-2-oxoethyl]sulfinylbutanoic acid?
The InChIKey is OCIJFVDSCPMHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9-5-3-4-6-11(9)14-12(15)8-19(18)10(2)7-13(16)17/h3-6,10H,7-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[2-(2-methylanilino)-2-oxoethyl]sulfinylbutanoic acid?
3-[2-(2-methylanilino)-2-oxoethyl]sulfinylbutanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylanilino)-2-oxoethyl]sulfinylbutanoic acid is sourced from PubChem (CID 66115295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).