2-acetamido-3-(3,3-diethoxypropylsulfanyl)propanoic acid

C12H23NO5S — CID 81093475

IUPAC2-acetamido-3-(3,3-diethoxypropylsulfanyl)propanoic acid
SMILESCCOC(CCSCC(NC(C)=O)C(=O)O)OCC
InChIInChI=1S/C12H23NO5S/c1-4-17-11(18-5-2)6-7-19-8-10(12(15)16)13-9(3)14/h10-11H,4-8H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyAUSGUOZQGGIYBK-UHFFFAOYSA-N
MW293.38 g/mol
LogP1.10
Rot. Bonds11

About 2-acetamido-3-(3,3-diethoxypropylsulfanyl)propanoic acid

2-acetamido-3-(3,3-diethoxypropylsulfanyl)propanoic acid (PubChem CID 81093475) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is 2-acetamido-3-(3,3-diethoxypropylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(3,3-diethoxypropylsulfanyl)propanoic acid
PubChem CID81093475
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Name2-acetamido-3-(3,3-diethoxypropylsulfanyl)propanoic acid
SMILESCCOC(CCSCC(NC(C)=O)C(=O)O)OCC
InChIInChI=1S/C12H23NO5S/c1-4-17-11(18-5-2)6-7-19-8-10(12(15)16)13-9(3)14/h10-11H,4-8H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyAUSGUOZQGGIYBK-UHFFFAOYSA-N
XLogP1.10
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-acetamido-3-(3,3-diethoxypropylsulfanyl)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-(3,3-diethoxypropylsulfanyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(3,3-diethoxypropylsulfanyl)propanoic acid (CID 81093475) is 2-acetamido-3-(3,3-diethoxypropylsulfanyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(3,3-diethoxypropylsulfanyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(3,3-diethoxypropylsulfanyl)propanoic acid is CCOC(CCSCC(NC(C)=O)C(=O)O)OCC.
What is the InChIKey of 2-acetamido-3-(3,3-diethoxypropylsulfanyl)propanoic acid?
The InChIKey is AUSGUOZQGGIYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-4-17-11(18-5-2)6-7-19-8-10(12(15)16)13-9(3)14/h10-11H,4-8H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-acetamido-3-(3,3-diethoxypropylsulfanyl)propanoic acid?
2-acetamido-3-(3,3-diethoxypropylsulfanyl)propanoic acid has a molecular weight of 293.38 g/mol, XLogP of 1.10, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3,3-diethoxypropylsulfanyl)propanoic acid is sourced from PubChem (CID 81093475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).