2-(ethylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid

C14H21NO2S — CID 62770204

IUPAC2-(ethylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
SMILESCCNC(C)(CSCc1ccccc1C)C(=O)O
InChIInChI=1S/C14H21NO2S/c1-4-15-14(3,13(16)17)10-18-9-12-8-6-5-7-11(12)2/h5-8,15H,4,9-10H2,1-3H3,(H,16,17)
InChIKeyZDSJVVWCQWRWLJ-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.68
Rot. Bonds7

About 2-(ethylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid

2-(ethylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid (PubChem CID 62770204) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-(ethylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
PubChem CID62770204
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2-(ethylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
SMILESCCNC(C)(CSCc1ccccc1C)C(=O)O
InChIInChI=1S/C14H21NO2S/c1-4-15-14(3,13(16)17)10-18-9-12-8-6-5-7-11(12)2/h5-8,15H,4,9-10H2,1-3H3,(H,16,17)
InChIKeyZDSJVVWCQWRWLJ-UHFFFAOYSA-N
XLogP2.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 55113216
2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 79630032
methyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 79630033
2-cyclopropyl-2-(ethylamino)-3-[(2-methylphenyl)methylsulfanyl]propan-1-ol
CID 64807979
2-methyl-4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)pentanoic acid
CID 64702935
3-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)propanoic acid
CID 103289692
2-amino-3-[(2-methylphenyl)methylsulfanyl]-2-phenylpropanamide
CID 62770547
2,3-dimethyl-1-[(2-methylphenyl)methylsulfanyl]butan-2-ol
CID 114447547
2-methyl-2-[(2-methylphenyl)methylamino]propanoic acid
CID 18980609
2-cyclopropyl-3-[(2-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoic acid
CID 63919667
2-[(2-methylphenyl)methylsulfanyl]-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 100564139
2-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid
CID 79793673

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-(ethylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid (CID 62770204) is 2-(ethylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-(ethylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-(ethylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid is CCNC(C)(CSCc1ccccc1C)C(=O)O.
What is the InChIKey of 2-(ethylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid?
The InChIKey is ZDSJVVWCQWRWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-4-15-14(3,13(16)17)10-18-9-12-8-6-5-7-11(12)2/h5-8,15H,4,9-10H2,1-3H3,(H,16,17).
What are the key properties of 2-(ethylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid?
2-(ethylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid has a molecular weight of 267.39 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 62770204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).