2-acetamido-3-benzylsulfanylpropanoic acid

C12H15NO3S — CID 561045

IUPAC2-acetamido-3-benzylsulfanylpropanoic acid
SMILESCC(=O)NC(CSCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyBJUXDERNWYKSIQ-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.51
Rot. Bonds6

About 2-acetamido-3-benzylsulfanylpropanoic acid

2-acetamido-3-benzylsulfanylpropanoic acid (PubChem CID 561045) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-acetamido-3-benzylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-benzylsulfanylpropanoic acid
PubChem CID561045
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-acetamido-3-benzylsulfanylpropanoic acid
SMILESCC(=O)NC(CSCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyBJUXDERNWYKSIQ-UHFFFAOYSA-N
XLogP1.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-benzylsulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-benzylsulfanylpropanoic acid (CID 561045) is 2-acetamido-3-benzylsulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-benzylsulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-benzylsulfanylpropanoic acid is CC(=O)NC(CSCc1ccccc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-benzylsulfanylpropanoic acid?
The InChIKey is BJUXDERNWYKSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-acetamido-3-benzylsulfanylpropanoic acid?
2-acetamido-3-benzylsulfanylpropanoic acid has a molecular weight of 253.32 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-benzylsulfanylpropanoic acid is sourced from PubChem (CID 561045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).