4-methylsulfanyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid

C14H23N3O3S — CID 43353463

IUPAC4-methylsulfanyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
SMILESCSCCC(NC(=O)CCc1c(C)nn(C)c1C)C(=O)O
InChIInChI=1S/C14H23N3O3S/c1-9-11(10(2)17(3)16-9)5-6-13(18)15-12(14(19)20)7-8-21-4/h12H,5-8H2,1-4H3,(H,15,18)(H,19,20)
InChIKeyCZNUUBRNRODPGM-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.29
Rot. Bonds8

About 4-methylsulfanyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid

4-methylsulfanyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid (PubChem CID 43353463) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
PubChem CID43353463
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name4-methylsulfanyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
SMILESCSCCC(NC(=O)CCc1c(C)nn(C)c1C)C(=O)O
InChIInChI=1S/C14H23N3O3S/c1-9-11(10(2)17(3)16-9)5-6-13(18)15-12(14(19)20)7-8-21-4/h12H,5-8H2,1-4H3,(H,15,18)(H,19,20)
InChIKeyCZNUUBRNRODPGM-UHFFFAOYSA-N
XLogP1.29
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid (CID 43353463) is 4-methylsulfanyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid is CSCCC(NC(=O)CCc1c(C)nn(C)c1C)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid?
The InChIKey is CZNUUBRNRODPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-9-11(10(2)17(3)16-9)5-6-13(18)15-12(14(19)20)7-8-21-4/h12H,5-8H2,1-4H3,(H,15,18)(H,19,20).
What are the key properties of 4-methylsulfanyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid?
4-methylsulfanyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid has a molecular weight of 313.42 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 43353463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).