3-[(2-methyl-3-methylsulfanylphenyl)carbamoylamino]propanoic acid

C12H16N2O3S — CID 122088799

IUPAC3-[(2-methyl-3-methylsulfanylphenyl)carbamoylamino]propanoic acid
SMILESCSc1cccc(NC(=O)NCCC(=O)O)c1C
InChIInChI=1S/C12H16N2O3S/c1-8-9(4-3-5-10(8)18-2)14-12(17)13-7-6-11(15)16/h3-5H,6-7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyWPPPETCJVLIQMK-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.31
Rot. Bonds5

About 3-[(2-methyl-3-methylsulfanylphenyl)carbamoylamino]propanoic acid

3-[(2-methyl-3-methylsulfanylphenyl)carbamoylamino]propanoic acid (PubChem CID 122088799) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-[(2-methyl-3-methylsulfanylphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-methyl-3-methylsulfanylphenyl)carbamoylamino]propanoic acid
PubChem CID122088799
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name3-[(2-methyl-3-methylsulfanylphenyl)carbamoylamino]propanoic acid
SMILESCSc1cccc(NC(=O)NCCC(=O)O)c1C
InChIInChI=1S/C12H16N2O3S/c1-8-9(4-3-5-10(8)18-2)14-12(17)13-7-6-11(15)16/h3-5H,6-7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyWPPPETCJVLIQMK-UHFFFAOYSA-N
XLogP2.31
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-hydroxyphenyl)carbamoylamino]propanoic acid
CID 117235776
1-(3-hydroxypropyl)-3-(2-methylsulfanylphenyl)urea
CID 110890577
2-[(2-methylsulfanylphenyl)carbamoylamino]pentanedioic acid
CID 107642342
1-(2-methylsulfanylphenyl)-3-(2-phenoxyethyl)urea
CID 86987075
1-benzyl-3-(2-methylsulfanylphenyl)urea
CID 47125363
12-[[5-(11-carboxyundecylcarbamoylamino)naphthalen-1-yl]carbamoylamino]dodecanoic acid
CID 132504910
1-(2,3-dimethylphenyl)-3-(2-hydroxyethyl)urea
CID 47238057
1-(2,3-dimethylphenyl)-3-(3-methylbutyl)urea
CID 47192192
3-[[2-(2-methoxyethyl)phenyl]carbamoylamino]propanoic acid
CID 102907015
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
3-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 28510886
5-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686516

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3-methylsulfanylphenyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[(2-methyl-3-methylsulfanylphenyl)carbamoylamino]propanoic acid (CID 122088799) is 3-[(2-methyl-3-methylsulfanylphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(2-methyl-3-methylsulfanylphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[(2-methyl-3-methylsulfanylphenyl)carbamoylamino]propanoic acid is CSc1cccc(NC(=O)NCCC(=O)O)c1C.
What is the InChIKey of 3-[(2-methyl-3-methylsulfanylphenyl)carbamoylamino]propanoic acid?
The InChIKey is WPPPETCJVLIQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-8-9(4-3-5-10(8)18-2)14-12(17)13-7-6-11(15)16/h3-5H,6-7H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-[(2-methyl-3-methylsulfanylphenyl)carbamoylamino]propanoic acid?
3-[(2-methyl-3-methylsulfanylphenyl)carbamoylamino]propanoic acid has a molecular weight of 268.34 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3-methylsulfanylphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 122088799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).