4-methylsulfanyl-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid

C11H16N2O3S2 — CID 43170194

IUPAC4-methylsulfanyl-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid
SMILESCSCCC(NC(=O)Cc1csc(C)n1)C(=O)O
InChIInChI=1S/C11H16N2O3S2/c1-7-12-8(6-18-7)5-10(14)13-9(11(15)16)3-4-17-2/h6,9H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyPRTDQSQROCVPIX-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.32
Rot. Bonds7

About 4-methylsulfanyl-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid

4-methylsulfanyl-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid (PubChem CID 43170194) has the molecular formula C11H16N2O3S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid
PubChem CID43170194
Molecular FormulaC11H16N2O3S2
Molecular Weight288.39 g/mol
Exact Mass288.06
IUPAC Name4-methylsulfanyl-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid
SMILESCSCCC(NC(=O)Cc1csc(C)n1)C(=O)O
InChIInChI=1S/C11H16N2O3S2/c1-7-12-8(6-18-7)5-10(14)13-9(11(15)16)3-4-17-2/h6,9H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyPRTDQSQROCVPIX-UHFFFAOYSA-N
XLogP1.32
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid (CID 43170194) is 4-methylsulfanyl-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid is CSCCC(NC(=O)Cc1csc(C)n1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid?
The InChIKey is PRTDQSQROCVPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S2/c1-7-12-8(6-18-7)5-10(14)13-9(11(15)16)3-4-17-2/h6,9H,3-5H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-methylsulfanyl-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid?
4-methylsulfanyl-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid has a molecular weight of 288.39 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 43170194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).