3-(2-methyl-N-[methyl(2-methylsulfanylethyl)carbamoyl]anilino)propanoic acid

C15H22N2O3S — CID 115986444

IUPAC3-(2-methyl-N-[methyl(2-methylsulfanylethyl)carbamoyl]anilino)propanoic acid
SMILESCSCCN(C)C(=O)N(CCC(=O)O)c1ccccc1C
InChIInChI=1S/C15H22N2O3S/c1-12-6-4-5-7-13(12)17(9-8-14(18)19)15(20)16(2)10-11-21-3/h4-7H,8-11H2,1-3H3,(H,18,19)
InChIKeyHOURVAHSSQRQAD-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.69
Rot. Bonds7

About 3-(2-methyl-N-[methyl(2-methylsulfanylethyl)carbamoyl]anilino)propanoic acid

3-(2-methyl-N-[methyl(2-methylsulfanylethyl)carbamoyl]anilino)propanoic acid (PubChem CID 115986444) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-(2-methyl-N-[methyl(2-methylsulfanylethyl)carbamoyl]anilino)propanoic acid.

Molecular Properties

Compound Name3-(2-methyl-N-[methyl(2-methylsulfanylethyl)carbamoyl]anilino)propanoic acid
PubChem CID115986444
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name3-(2-methyl-N-[methyl(2-methylsulfanylethyl)carbamoyl]anilino)propanoic acid
SMILESCSCCN(C)C(=O)N(CCC(=O)O)c1ccccc1C
InChIInChI=1S/C15H22N2O3S/c1-12-6-4-5-7-13(12)17(9-8-14(18)19)15(20)16(2)10-11-21-3/h4-7H,8-11H2,1-3H3,(H,18,19)
InChIKeyHOURVAHSSQRQAD-UHFFFAOYSA-N
XLogP2.69
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-[1-hydroxypropan-2-yl(methyl)carbamoyl]-2-methylanilino)propanoic acid
CID 104553144
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CID 28764123
3-(N-(2-tert-butylsulfanylacetyl)-2-methylanilino)propanoic acid
CID 60831636
3-(N-(2-butylsulfanylacetyl)-2-methylanilino)propanoic acid
CID 60832820
3-[N-(3-methoxypropanoyl)-2-methylanilino]propanoic acid
CID 62590215
3-[2-methyl-N-[2-(methylamino)propanoyl]anilino]propanoic acid
CID 55096511
3-[[2-(N-ethyl-2-methylanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60987713
3-(N-heptanoyl-2-methylanilino)propanoic acid
CID 60832644
3-[N-(2,2-dimethylpropylcarbamoyl)-2-methylanilino]propanoic acid
CID 61209422
3-[2-methyl-N-(pentan-3-ylcarbamoyl)anilino]propanoic acid
CID 61188137
3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid
CID 79023548
3-[N-(cyclobutanecarbonyl)-2-methylanilino]propanoic acid
CID 60831633

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-N-[methyl(2-methylsulfanylethyl)carbamoyl]anilino)propanoic acid?
The IUPAC name of 3-(2-methyl-N-[methyl(2-methylsulfanylethyl)carbamoyl]anilino)propanoic acid (CID 115986444) is 3-(2-methyl-N-[methyl(2-methylsulfanylethyl)carbamoyl]anilino)propanoic acid.
What is the SMILES notation for 3-(2-methyl-N-[methyl(2-methylsulfanylethyl)carbamoyl]anilino)propanoic acid?
The canonical SMILES for 3-(2-methyl-N-[methyl(2-methylsulfanylethyl)carbamoyl]anilino)propanoic acid is CSCCN(C)C(=O)N(CCC(=O)O)c1ccccc1C.
What is the InChIKey of 3-(2-methyl-N-[methyl(2-methylsulfanylethyl)carbamoyl]anilino)propanoic acid?
The InChIKey is HOURVAHSSQRQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-12-6-4-5-7-13(12)17(9-8-14(18)19)15(20)16(2)10-11-21-3/h4-7H,8-11H2,1-3H3,(H,18,19).
What are the key properties of 3-(2-methyl-N-[methyl(2-methylsulfanylethyl)carbamoyl]anilino)propanoic acid?
3-(2-methyl-N-[methyl(2-methylsulfanylethyl)carbamoyl]anilino)propanoic acid has a molecular weight of 310.42 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-N-[methyl(2-methylsulfanylethyl)carbamoyl]anilino)propanoic acid is sourced from PubChem (CID 115986444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).