2-hydroxy-2-methyl-3-[(2-methylsulfanylacetyl)amino]propanoic acid

C7H13NO4S — CID 66171975

IUPAC2-hydroxy-2-methyl-3-[(2-methylsulfanylacetyl)amino]propanoic acid
SMILESCSCC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C7H13NO4S/c1-7(12,6(10)11)4-8-5(9)3-13-2/h12H,3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyJOIMTFGFNQENJF-UHFFFAOYSA-N
MW207.25 g/mol
LogP-0.70
Rot. Bonds5

About 2-hydroxy-2-methyl-3-[(2-methylsulfanylacetyl)amino]propanoic acid

2-hydroxy-2-methyl-3-[(2-methylsulfanylacetyl)amino]propanoic acid (PubChem CID 66171975) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-[(2-methylsulfanylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-[(2-methylsulfanylacetyl)amino]propanoic acid
PubChem CID66171975
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name2-hydroxy-2-methyl-3-[(2-methylsulfanylacetyl)amino]propanoic acid
SMILESCSCC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C7H13NO4S/c1-7(12,6(10)11)4-8-5(9)3-13-2/h12H,3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyJOIMTFGFNQENJF-UHFFFAOYSA-N
XLogP-0.70
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-2-methylpropyl)-2-methylsulfanylacetamide
CID 65109943
2-hydroxy-2-methyl-3-(3-methylbutanoylamino)propanoic acid
CID 66172744
2-hydroxy-2-methyl-3-[[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]amino]propanoic acid
CID 66173764
2-hydroxy-2-methyl-3-[[2-(prop-2-ynylamino)acetyl]amino]propanoic acid
CID 79271263
3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66172991
2-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104570038
2-hydroxy-3-(3-methoxypropanoylamino)-2-methylpropanoic acid
CID 66172346
2-hydroxy-2-methyl-3-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]propanoic acid
CID 112662584
2-hydroxy-2-methyl-3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid
CID 66171992
3-(2,2-dimethylbutanoylamino)-2-hydroxy-2-methylpropanoic acid
CID 66173185
N-(2-methyl-2-piperidin-1-ylpropyl)-2-methylsulfanylacetamide
CID 78785728
3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66172149

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-[(2-methylsulfanylacetyl)amino]propanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-[(2-methylsulfanylacetyl)amino]propanoic acid (CID 66171975) is 2-hydroxy-2-methyl-3-[(2-methylsulfanylacetyl)amino]propanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-[(2-methylsulfanylacetyl)amino]propanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-[(2-methylsulfanylacetyl)amino]propanoic acid is CSCC(=O)NCC(C)(O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-methyl-3-[(2-methylsulfanylacetyl)amino]propanoic acid?
The InChIKey is JOIMTFGFNQENJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-7(12,6(10)11)4-8-5(9)3-13-2/h12H,3-4H2,1-2H3,(H,8,9)(H,10,11).
What are the key properties of 2-hydroxy-2-methyl-3-[(2-methylsulfanylacetyl)amino]propanoic acid?
2-hydroxy-2-methyl-3-[(2-methylsulfanylacetyl)amino]propanoic acid has a molecular weight of 207.25 g/mol, XLogP of -0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-[(2-methylsulfanylacetyl)amino]propanoic acid is sourced from PubChem (CID 66171975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).