2-acetamido-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid

C12H19N3O3S — CID 66153027

IUPAC2-acetamido-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid
SMILESCCCn1cncc1CSCC(NC(C)=O)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-3-4-15-8-13-5-10(15)6-19-7-11(12(17)18)14-9(2)16/h5,8,11H,3-4,6-7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyZKSPEZOZJPCCQG-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.12
Rot. Bonds8

About 2-acetamido-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid

2-acetamido-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid (PubChem CID 66153027) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-acetamido-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid
PubChem CID66153027
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-acetamido-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid
SMILESCCCn1cncc1CSCC(NC(C)=O)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-3-4-15-8-13-5-10(15)6-19-7-11(12(17)18)14-9(2)16/h5,8,11H,3-4,6-7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyZKSPEZOZJPCCQG-UHFFFAOYSA-N
XLogP1.12
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid (CID 66153027) is 2-acetamido-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid is CCCn1cncc1CSCC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid?
The InChIKey is ZKSPEZOZJPCCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-3-4-15-8-13-5-10(15)6-19-7-11(12(17)18)14-9(2)16/h5,8,11H,3-4,6-7H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-acetamido-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid?
2-acetamido-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 66153027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).