4-[methyl-[(3-methylsulfanylphenyl)carbamoyl]amino]butanoic acid

C13H18N2O3S — CID 43329736

IUPAC4-[methyl-[(3-methylsulfanylphenyl)carbamoyl]amino]butanoic acid
SMILESCSc1cccc(NC(=O)N(C)CCCC(=O)O)c1
InChIInChI=1S/C13H18N2O3S/c1-15(8-4-7-12(16)17)13(18)14-10-5-3-6-11(9-10)19-2/h3,5-6,9H,4,7-8H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyWXQUNTXAMLHNFS-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.74
Rot. Bonds6

About 4-[methyl-[(3-methylsulfanylphenyl)carbamoyl]amino]butanoic acid

4-[methyl-[(3-methylsulfanylphenyl)carbamoyl]amino]butanoic acid (PubChem CID 43329736) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-[methyl-[(3-methylsulfanylphenyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[(3-methylsulfanylphenyl)carbamoyl]amino]butanoic acid
PubChem CID43329736
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name4-[methyl-[(3-methylsulfanylphenyl)carbamoyl]amino]butanoic acid
SMILESCSc1cccc(NC(=O)N(C)CCCC(=O)O)c1
InChIInChI=1S/C13H18N2O3S/c1-15(8-4-7-12(16)17)13(18)14-10-5-3-6-11(9-10)19-2/h3,5-6,9H,4,7-8H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyWXQUNTXAMLHNFS-UHFFFAOYSA-N
XLogP2.74
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3-methylsulfanylanilino)-6-oxohexanoic acid
CID 43529412
N'-butyl-N'-methyl-N-(3-methylsulfanylphenyl)oxamide
CID 47334614
4-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]butanoic acid
CID 115378583
3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid
CID 55134853
4-[methyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]butanoic acid
CID 107642210
3-[(3-methoxycarbonylphenyl)carbamoyl-methylamino]propanoic acid
CID 122076118
3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 60990103
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-methylsulfanylphenyl)urea
CID 72919468
N-(3-methylsulfanylphenyl)-2-sulfanylacetamide
CID 54336720
3-[[3-(1,1-difluoroethyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 122090864
1-methyl-3-(3-methylsulfanylphenyl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea
CID 50749451
2-[(3-methylsulfanylphenyl)carbamoylamino]acetic acid
CID 43445764

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(3-methylsulfanylphenyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[(3-methylsulfanylphenyl)carbamoyl]amino]butanoic acid (CID 43329736) is 4-[methyl-[(3-methylsulfanylphenyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[(3-methylsulfanylphenyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[(3-methylsulfanylphenyl)carbamoyl]amino]butanoic acid is CSc1cccc(NC(=O)N(C)CCCC(=O)O)c1.
What is the InChIKey of 4-[methyl-[(3-methylsulfanylphenyl)carbamoyl]amino]butanoic acid?
The InChIKey is WXQUNTXAMLHNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-15(8-4-7-12(16)17)13(18)14-10-5-3-6-11(9-10)19-2/h3,5-6,9H,4,7-8H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 4-[methyl-[(3-methylsulfanylphenyl)carbamoyl]amino]butanoic acid?
4-[methyl-[(3-methylsulfanylphenyl)carbamoyl]amino]butanoic acid has a molecular weight of 282.37 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(3-methylsulfanylphenyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 43329736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).