2,2-dimethyl-3-(methylamino)-3-(4-methylsulfanylphenyl)propanoic acid

C13H19NO2S — CID 116953240

IUPAC2,2-dimethyl-3-(methylamino)-3-(4-methylsulfanylphenyl)propanoic acid
SMILESCNC(c1ccc(SC)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C13H19NO2S/c1-13(2,12(15)16)11(14-3)9-5-7-10(17-4)8-6-9/h5-8,11,14H,1-4H3,(H,15,16)
InChIKeyQYLKJWSSAVKYII-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.78
Rot. Bonds5

About 2,2-dimethyl-3-(methylamino)-3-(4-methylsulfanylphenyl)propanoic acid

2,2-dimethyl-3-(methylamino)-3-(4-methylsulfanylphenyl)propanoic acid (PubChem CID 116953240) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2,2-dimethyl-3-(methylamino)-3-(4-methylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(methylamino)-3-(4-methylsulfanylphenyl)propanoic acid
PubChem CID116953240
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2,2-dimethyl-3-(methylamino)-3-(4-methylsulfanylphenyl)propanoic acid
SMILESCNC(c1ccc(SC)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C13H19NO2S/c1-13(2,12(15)16)11(14-3)9-5-7-10(17-4)8-6-9/h5-8,11,14H,1-4H3,(H,15,16)
InChIKeyQYLKJWSSAVKYII-UHFFFAOYSA-N
XLogP2.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-(methylamino)-1-(4-methylsulfanylphenyl)propan-2-ol
CID 116957246
2,2-dimethyl-3-(methylamino)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 116953225
2,2-dimethyl-4-(methylamino)-4-(4-methylsulfanylphenyl)butanoic acid
CID 116953739
3-(4-ethoxy-3-fluorophenyl)-2,2-dimethyl-3-(methylamino)propanoic acid
CID 116953224
(3R)-3-(4-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125458102
1-[methylamino-(4-methylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116958178
(3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoic acid
CID 125457634
2-fluoro-2-(4-methylsulfanylphenyl)acetic acid
CID 22350081
2-[2-[1-(4-methylsulfanylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427697
3-(4-methylsulfanylphenyl)pentanedioic acid
CID 175520589
2-hydroxy-2-methyl-3-(4-methylsulfanylanilino)propanoic acid
CID 104643663
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 2756812

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(methylamino)-3-(4-methylsulfanylphenyl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(methylamino)-3-(4-methylsulfanylphenyl)propanoic acid (CID 116953240) is 2,2-dimethyl-3-(methylamino)-3-(4-methylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(methylamino)-3-(4-methylsulfanylphenyl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(methylamino)-3-(4-methylsulfanylphenyl)propanoic acid is CNC(c1ccc(SC)cc1)C(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(methylamino)-3-(4-methylsulfanylphenyl)propanoic acid?
The InChIKey is QYLKJWSSAVKYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-13(2,12(15)16)11(14-3)9-5-7-10(17-4)8-6-9/h5-8,11,14H,1-4H3,(H,15,16).
What are the key properties of 2,2-dimethyl-3-(methylamino)-3-(4-methylsulfanylphenyl)propanoic acid?
2,2-dimethyl-3-(methylamino)-3-(4-methylsulfanylphenyl)propanoic acid has a molecular weight of 253.37 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(methylamino)-3-(4-methylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 116953240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).