(2R)-2-acetamido-3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]propanoic acid

C12H18BrN3O3S — CID 107774620

IUPAC(2R)-2-acetamido-3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]propanoic acid
SMILESCCc1nn(C)c(CSC[C@H](NC(C)=O)C(=O)O)c1Br
InChIInChI=1S/C12H18BrN3O3S/c1-4-8-11(13)10(16(3)15-8)6-20-5-9(12(18)19)14-7(2)17/h9H,4-6H2,1-3H3,(H,14,17)(H,18,19)/t9-/m0/s1
InChIKeyULAILVADEKNFSU-VIFPVBQESA-N
MW364.27 g/mol
LogP1.57
Rot. Bonds7

About (2R)-2-acetamido-3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]propanoic acid

(2R)-2-acetamido-3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]propanoic acid (PubChem CID 107774620) has the molecular formula C12H18BrN3O3S and a molecular weight of 364.27 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]propanoic acid
PubChem CID107774620
Molecular FormulaC12H18BrN3O3S
Molecular Weight364.27 g/mol
Exact Mass363.03
IUPAC Name(2R)-2-acetamido-3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]propanoic acid
SMILESCCc1nn(C)c(CSC[C@H](NC(C)=O)C(=O)O)c1Br
InChIInChI=1S/C12H18BrN3O3S/c1-4-8-11(13)10(16(3)15-8)6-20-5-9(12(18)19)14-7(2)17/h9H,4-6H2,1-3H3,(H,14,17)(H,18,19)/t9-/m0/s1
InChIKeyULAILVADEKNFSU-VIFPVBQESA-N
XLogP1.57
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-N-propylacetamide
CID 114234253
(2R)-2-amino-3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)propanoic acid
CID 106702766
(2R)-2-acetamido-3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanylpropanoic acid
CID 107775158
4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2,3-dimethylbutanoic acid
CID 81009375
(2R)-2-acetamido-3-[(1-propyltetrazol-5-yl)methylsulfanyl]propanoic acid
CID 107774522
(2R)-2-acetamido-3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]propanoic acid
CID 107774466
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylbutanoic acid
CID 81004279
(2R)-2-acetamido-3-[(1-methyltriazol-4-yl)methylsulfanyl]propanoic acid
CID 107774544
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-hydroxybutan-2-one
CID 103451555
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one
CID 114978046

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]propanoic acid (CID 107774620) is (2R)-2-acetamido-3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]propanoic acid is CCc1nn(C)c(CSC[C@H](NC(C)=O)C(=O)O)c1Br.
What is the InChIKey of (2R)-2-acetamido-3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]propanoic acid?
The InChIKey is ULAILVADEKNFSU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18BrN3O3S/c1-4-8-11(13)10(16(3)15-8)6-20-5-9(12(18)19)14-7(2)17/h9H,4-6H2,1-3H3,(H,14,17)(H,18,19)/t9-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]propanoic acid?
(2R)-2-acetamido-3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]propanoic acid has a molecular weight of 364.27 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 107774620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).