2,2-dimethyl-3-[(3-methylsulfanylphenyl)carbamoylamino]propanoic acid

C13H18N2O3S — CID 113308072

IUPAC2,2-dimethyl-3-[(3-methylsulfanylphenyl)carbamoylamino]propanoic acid
SMILESCSc1cccc(NC(=O)NCC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H18N2O3S/c1-13(2,11(16)17)8-14-12(18)15-9-5-4-6-10(7-9)19-3/h4-7H,8H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyOHDOEBFPBDVVGL-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.64
Rot. Bonds5

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

2,2-dimethyl-3-[(3-methylsulfanylphenyl)carbamoylamino]propanoic acid (PubChem CID 113308072) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(3-methylsulfanylphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(3-methylsulfanylphenyl)carbamoylamino]propanoic acid
PubChem CID113308072
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name2,2-dimethyl-3-[(3-methylsulfanylphenyl)carbamoylamino]propanoic acid
SMILESCSc1cccc(NC(=O)NCC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H18N2O3S/c1-13(2,11(16)17)8-14-12(18)15-9-5-4-6-10(7-9)19-3/h4-7H,8H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyOHDOEBFPBDVVGL-UHFFFAOYSA-N
XLogP2.64
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-methylsulfanylphenyl)carbamoylamino]acetic acid
CID 43445764
3-[[3-(dimethylamino)phenyl]carbamoylamino]-2,2-dimethylpropanoic acid
CID 115428993
1-benzyl-3-(3-methylsulfanylphenyl)urea
CID 2822822
3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 113308066
1-(2,2-diphenylethyl)-3-(3-methylsulfanylphenyl)urea
CID 3807651
2-ethyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 79804133
1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)urea
CID 110890355
1-(3-methylsulfanylphenyl)-3-(3-oxobutyl)urea
CID 108895083
1-[(3-fluorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 47192931
1-[[2-(hydroxymethyl)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 51094094
1-[(4-chlorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 17087557
2-methyl-5-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid
CID 104686088

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(3-methylsulfanylphenyl)carbamoylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(3-methylsulfanylphenyl)carbamoylamino]propanoic acid (CID 113308072) is 2,2-dimethyl-3-[(3-methylsulfanylphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(3-methylsulfanylphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(3-methylsulfanylphenyl)carbamoylamino]propanoic acid is CSc1cccc(NC(=O)NCC(C)(C)C(=O)O)c1.
What is the InChIKey of 2,2-dimethyl-3-[(3-methylsulfanylphenyl)carbamoylamino]propanoic acid?
The InChIKey is OHDOEBFPBDVVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-13(2,11(16)17)8-14-12(18)15-9-5-4-6-10(7-9)19-3/h4-7H,8H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2,2-dimethyl-3-[(3-methylsulfanylphenyl)carbamoylamino]propanoic acid?
2,2-dimethyl-3-[(3-methylsulfanylphenyl)carbamoylamino]propanoic acid has a molecular weight of 282.37 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(3-methylsulfanylphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 113308072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).