3-hydroxy-3-methyl-4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]butanoic acid

C12H17NO4S2 — CID 66002730

IUPAC3-hydroxy-3-methyl-4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]butanoic acid
SMILESCC(O)(CNC(=O)CSCc1cccs1)CC(=O)O
InChIInChI=1S/C12H17NO4S2/c1-12(17,5-11(15)16)8-13-10(14)7-18-6-9-3-2-4-19-9/h2-4,17H,5-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyNARUYKSRJRUTMS-UHFFFAOYSA-N
MW303.40 g/mol
LogP1.32
Rot. Bonds8

About 3-hydroxy-3-methyl-4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]butanoic acid

3-hydroxy-3-methyl-4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]butanoic acid (PubChem CID 66002730) has the molecular formula C12H17NO4S2 and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]butanoic acid
PubChem CID66002730
Molecular FormulaC12H17NO4S2
Molecular Weight303.40 g/mol
Exact Mass303.06
IUPAC Name3-hydroxy-3-methyl-4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]butanoic acid
SMILESCC(O)(CNC(=O)CSCc1cccs1)CC(=O)O
InChIInChI=1S/C12H17NO4S2/c1-12(17,5-11(15)16)8-13-10(14)7-18-6-9-3-2-4-19-9/h2-4,17H,5-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyNARUYKSRJRUTMS-UHFFFAOYSA-N
XLogP1.32
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]butanoic acid (CID 66002730) is 3-hydroxy-3-methyl-4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]butanoic acid is CC(O)(CNC(=O)CSCc1cccs1)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]butanoic acid?
The InChIKey is NARUYKSRJRUTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-12(17,5-11(15)16)8-13-10(14)7-18-6-9-3-2-4-19-9/h2-4,17H,5-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-hydroxy-3-methyl-4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]butanoic acid?
3-hydroxy-3-methyl-4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]butanoic acid has a molecular weight of 303.40 g/mol, XLogP of 1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 66002730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).