(2S)-4-methylsulfanyl-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoic acid

C12H19N3O3S — CID 28742411

IUPAC(2S)-4-methylsulfanyl-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoic acid
SMILESCSCC[C@H](NC(=O)c1c(C)nn(C)c1C)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-7-10(8(2)15(3)14-7)11(16)13-9(12(17)18)5-6-19-4/h9H,5-6H2,1-4H3,(H,13,16)(H,17,18)/t9-/m0/s1
InChIKeyOEMVPPUVMBZTAH-VIFPVBQESA-N
MW285.37 g/mol
LogP0.97
Rot. Bonds6

About (2S)-4-methylsulfanyl-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoic acid

(2S)-4-methylsulfanyl-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoic acid (PubChem CID 28742411) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoic acid
PubChem CID28742411
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name(2S)-4-methylsulfanyl-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoic acid
SMILESCSCC[C@H](NC(=O)c1c(C)nn(C)c1C)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-7-10(8(2)15(3)14-7)11(16)13-9(12(17)18)5-6-19-4/h9H,5-6H2,1-4H3,(H,13,16)(H,17,18)/t9-/m0/s1
InChIKeyOEMVPPUVMBZTAH-VIFPVBQESA-N
XLogP0.97
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoic acid (CID 28742411) is (2S)-4-methylsulfanyl-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoic acid is CSCC[C@H](NC(=O)c1c(C)nn(C)c1C)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoic acid?
The InChIKey is OEMVPPUVMBZTAH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-7-10(8(2)15(3)14-7)11(16)13-9(12(17)18)5-6-19-4/h9H,5-6H2,1-4H3,(H,13,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoic acid has a molecular weight of 285.37 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 28742411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).