2-hydroxy-2-methyl-3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid

C11H15NO4S2 — CID 66171992

IUPAC2-hydroxy-2-methyl-3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid
SMILESCC(O)(CNC(=O)CSCc1cccs1)C(=O)O
InChIInChI=1S/C11H15NO4S2/c1-11(16,10(14)15)7-12-9(13)6-17-5-8-3-2-4-18-8/h2-4,16H,5-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyVGXZCHGGYOMXJW-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.93
Rot. Bonds7

About 2-hydroxy-2-methyl-3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid

2-hydroxy-2-methyl-3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid (PubChem CID 66171992) has the molecular formula C11H15NO4S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid
PubChem CID66171992
Molecular FormulaC11H15NO4S2
Molecular Weight289.38 g/mol
Exact Mass289.04
IUPAC Name2-hydroxy-2-methyl-3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid
SMILESCC(O)(CNC(=O)CSCc1cccs1)C(=O)O
InChIInChI=1S/C11H15NO4S2/c1-11(16,10(14)15)7-12-9(13)6-17-5-8-3-2-4-18-8/h2-4,16H,5-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyVGXZCHGGYOMXJW-UHFFFAOYSA-N
XLogP0.93
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]butanoic acid
CID 115429786
4,4-dimethyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]pentanoic acid
CID 107474120
N-methyl-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 60645758
(2R)-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid
CID 78972918
1-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113312042
N-(2-hydroxy-2-methylpropyl)-4-thiophen-2-ylbutanamide
CID 65109989
N-[2-(2-methylprop-2-enoxy)ethyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 113258400
3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]thiophene-2-carboxylic acid
CID 43358114
N-[1-(hydroxymethyl)cyclopropyl]-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 115877656
4-methyl-2-[[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63629831
2-(thiophen-2-ylmethylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3378077
N-(2-hydroxy-2-phenylpropyl)-2-thiophen-2-ylacetamide
CID 110663974

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid (CID 66171992) is 2-hydroxy-2-methyl-3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid is CC(O)(CNC(=O)CSCc1cccs1)C(=O)O.
What is the InChIKey of 2-hydroxy-2-methyl-3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid?
The InChIKey is VGXZCHGGYOMXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S2/c1-11(16,10(14)15)7-12-9(13)6-17-5-8-3-2-4-18-8/h2-4,16H,5-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-hydroxy-2-methyl-3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid?
2-hydroxy-2-methyl-3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid has a molecular weight of 289.38 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 66171992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).