2-[2-[methyl(3-methylsulfanylpropylcarbamoyl)amino]ethyl]benzoic acid

C15H22N2O3S — CID 104548618

IUPAC2-[2-[methyl(3-methylsulfanylpropylcarbamoyl)amino]ethyl]benzoic acid
SMILESCSCCCNC(=O)N(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-17(15(20)16-9-5-11-21-2)10-8-12-6-3-4-7-13(12)14(18)19/h3-4,6-7H,5,8-11H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyQVHRBZITTQYZEJ-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.32
Rot. Bonds8

About 2-[2-[methyl(3-methylsulfanylpropylcarbamoyl)amino]ethyl]benzoic acid

2-[2-[methyl(3-methylsulfanylpropylcarbamoyl)amino]ethyl]benzoic acid (PubChem CID 104548618) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[2-[methyl(3-methylsulfanylpropylcarbamoyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[methyl(3-methylsulfanylpropylcarbamoyl)amino]ethyl]benzoic acid
PubChem CID104548618
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-[2-[methyl(3-methylsulfanylpropylcarbamoyl)amino]ethyl]benzoic acid
SMILESCSCCCNC(=O)N(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-17(15(20)16-9-5-11-21-2)10-8-12-6-3-4-7-13(12)14(18)19/h3-4,6-7H,5,8-11H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyQVHRBZITTQYZEJ-UHFFFAOYSA-N
XLogP2.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(dimethylamino)ethylcarbamoyl-methylamino]ethyl]benzoic acid
CID 104548567
2-[2-[methyl(3-methylsulfanylpropanoyl)amino]ethyl]benzoic acid
CID 104547060
2-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid
CID 113354272
2-(2-methylsulfanylethyl)benzoic acid
CID 115020749
N-methyl-2-[2-(methylamino)ethyl]-N-(2-methylsulfanylethyl)benzamide
CID 113425695
2-(4-methylsulfanylbutylcarbamoyl)benzoic acid
CID 113487285
4-[N-(3-methylsulfanylpropylcarbamoyl)anilino]butanoic acid
CID 63958568
2-[2-[[2-(cyclopropylamino)acetyl]-methylamino]ethyl]benzoic acid
CID 104548350
2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid
CID 104548321
2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid
CID 107986971
2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid
CID 104546895
2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid
CID 113431488

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(3-methylsulfanylpropylcarbamoyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[methyl(3-methylsulfanylpropylcarbamoyl)amino]ethyl]benzoic acid (CID 104548618) is 2-[2-[methyl(3-methylsulfanylpropylcarbamoyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[methyl(3-methylsulfanylpropylcarbamoyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[methyl(3-methylsulfanylpropylcarbamoyl)amino]ethyl]benzoic acid is CSCCCNC(=O)N(C)CCc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[methyl(3-methylsulfanylpropylcarbamoyl)amino]ethyl]benzoic acid?
The InChIKey is QVHRBZITTQYZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-17(15(20)16-9-5-11-21-2)10-8-12-6-3-4-7-13(12)14(18)19/h3-4,6-7H,5,8-11H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[2-[methyl(3-methylsulfanylpropylcarbamoyl)amino]ethyl]benzoic acid?
2-[2-[methyl(3-methylsulfanylpropylcarbamoyl)amino]ethyl]benzoic acid has a molecular weight of 310.42 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(3-methylsulfanylpropylcarbamoyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 104548618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).