2-amino-2-methyl-3-(4-sulfanylphenyl)propanoic acid

C10H13NO2S — CID 123948298

IUPAC2-amino-2-methyl-3-(4-sulfanylphenyl)propanoic acid
SMILESCC(N)(Cc1ccc(S)cc1)C(=O)O
InChIInChI=1S/C10H13NO2S/c1-10(11,9(12)13)6-7-2-4-8(14)5-3-7/h2-5,14H,6,11H2,1H3,(H,12,13)
InChIKeyLWILYLVHZBMNIH-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.32
Rot. Bonds3

About 2-amino-2-methyl-3-(4-sulfanylphenyl)propanoic acid

2-amino-2-methyl-3-(4-sulfanylphenyl)propanoic acid (PubChem CID 123948298) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 2-amino-2-methyl-3-(4-sulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-2-methyl-3-(4-sulfanylphenyl)propanoic acid
PubChem CID123948298
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name2-amino-2-methyl-3-(4-sulfanylphenyl)propanoic acid
SMILESCC(N)(Cc1ccc(S)cc1)C(=O)O
InChIInChI=1S/C10H13NO2S/c1-10(11,9(12)13)6-7-2-4-8(14)5-3-7/h2-5,14H,6,11H2,1H3,(H,12,13)
InChIKeyLWILYLVHZBMNIH-UHFFFAOYSA-N
XLogP1.32
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid
CID 3354333
(2R)-2-amino-3-(3,4-diaminophenyl)-2-methylpropanoic acid
CID 70564391
(2S)-2-amino-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 10803655
(2S)-2-amino-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 14019806
(2S)-2-amino-3-(3-amino-4-oxoboranylphenyl)-2-methylpropanoic acid
CID 175991443
(2S)-2-amino-3-(4-amino-3-hydroxyphenyl)-2-methylpropanoic acid
CID 57311138
2-amino-3-(4-hydroxy-3-(123I)iodophenyl)-2-methylpropanoic acid
CID 131886176
(2S)-2-amino-2-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid;hydrochloride
CID 70619117
2-amino-3-(3-(18F)fluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 176816292
[5-(2-amino-2-carboxypropyl)-2-hydroxyphenyl](211At)astatine-211
CID 155761208
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-3-(4-sulfanylphenyl)propanoic acid?
The IUPAC name of 2-amino-2-methyl-3-(4-sulfanylphenyl)propanoic acid (CID 123948298) is 2-amino-2-methyl-3-(4-sulfanylphenyl)propanoic acid.
What is the SMILES notation for 2-amino-2-methyl-3-(4-sulfanylphenyl)propanoic acid?
The canonical SMILES for 2-amino-2-methyl-3-(4-sulfanylphenyl)propanoic acid is CC(N)(Cc1ccc(S)cc1)C(=O)O.
What is the InChIKey of 2-amino-2-methyl-3-(4-sulfanylphenyl)propanoic acid?
The InChIKey is LWILYLVHZBMNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-10(11,9(12)13)6-7-2-4-8(14)5-3-7/h2-5,14H,6,11H2,1H3,(H,12,13).
What are the key properties of 2-amino-2-methyl-3-(4-sulfanylphenyl)propanoic acid?
2-amino-2-methyl-3-(4-sulfanylphenyl)propanoic acid has a molecular weight of 211.29 g/mol, XLogP of 1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-3-(4-sulfanylphenyl)propanoic acid is sourced from PubChem (CID 123948298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).