(2R)-2-acetamido-3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]propanoic acid

C13H21N3O3S — CID 107774466

IUPAC(2R)-2-acetamido-3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]propanoic acid
SMILESCCC(C)n1ccc(CSC[C@H](NC(C)=O)C(=O)O)n1
InChIInChI=1S/C13H21N3O3S/c1-4-9(2)16-6-5-11(15-16)7-20-8-12(13(18)19)14-10(3)17/h5-6,9,12H,4,7-8H2,1-3H3,(H,14,17)(H,18,19)/t9?,12-/m0/s1
InChIKeyNPJJLTZRFXHWDY-ACGXKRRESA-N
MW299.40 g/mol
LogP1.68
Rot. Bonds8

About (2R)-2-acetamido-3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]propanoic acid

(2R)-2-acetamido-3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]propanoic acid (PubChem CID 107774466) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]propanoic acid
PubChem CID107774466
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name(2R)-2-acetamido-3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]propanoic acid
SMILESCCC(C)n1ccc(CSC[C@H](NC(C)=O)C(=O)O)n1
InChIInChI=1S/C13H21N3O3S/c1-4-9(2)16-6-5-11(15-16)7-20-8-12(13(18)19)14-10(3)17/h5-6,9,12H,4,7-8H2,1-3H3,(H,14,17)(H,18,19)/t9?,12-/m0/s1
InChIKeyNPJJLTZRFXHWDY-ACGXKRRESA-N
XLogP1.68
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]propanoic acid (CID 107774466) is (2R)-2-acetamido-3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]propanoic acid is CCC(C)n1ccc(CSC[C@H](NC(C)=O)C(=O)O)n1.
What is the InChIKey of (2R)-2-acetamido-3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]propanoic acid?
The InChIKey is NPJJLTZRFXHWDY-ACGXKRRESA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-4-9(2)16-6-5-11(15-16)7-20-8-12(13(18)19)14-10(3)17/h5-6,9,12H,4,7-8H2,1-3H3,(H,14,17)(H,18,19)/t9?,12-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]propanoic acid?
(2R)-2-acetamido-3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]propanoic acid has a molecular weight of 299.40 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 107774466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).