2-acetamido-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid

C15H19NO4S — CID 66362714

IUPAC2-acetamido-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
SMILESCC(=O)NC(CSCC1Cc2cc(C)ccc2O1)C(=O)O
InChIInChI=1S/C15H19NO4S/c1-9-3-4-14-11(5-9)6-12(20-14)7-21-8-13(15(18)19)16-10(2)17/h3-5,12-13H,6-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXPSDUSCFSOTPGS-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.62
Rot. Bonds6

About 2-acetamido-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid

2-acetamido-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid (PubChem CID 66362714) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-acetamido-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
PubChem CID66362714
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name2-acetamido-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
SMILESCC(=O)NC(CSCC1Cc2cc(C)ccc2O1)C(=O)O
InChIInChI=1S/C15H19NO4S/c1-9-3-4-14-11(5-9)6-12(20-14)7-21-8-13(15(18)19)16-10(2)17/h3-5,12-13H,6-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXPSDUSCFSOTPGS-UHFFFAOYSA-N
XLogP1.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-acetamido-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid (CID 66362714) is 2-acetamido-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid is CC(=O)NC(CSCC1Cc2cc(C)ccc2O1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid?
The InChIKey is XPSDUSCFSOTPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-9-3-4-14-11(5-9)6-12(20-14)7-21-8-13(15(18)19)16-10(2)17/h3-5,12-13H,6-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-acetamido-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid?
2-acetamido-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid has a molecular weight of 309.39 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 66362714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).