About 2-[[(2R)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
2-[[(2R)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid (PubChem CID 71348031) has the molecular formula C12H20N4O6S2
and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[[(2R)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[(2R)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid |
|---|
| PubChem CID | 71348031 |
|---|
| Molecular Formula | C12H20N4O6S2 |
|---|
| Molecular Weight | 380.45 g/mol |
|---|
| Exact Mass | 380.08 |
|---|
| IUPAC Name | 2-[[(2R)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid |
|---|
| SMILES | CC(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(=O)O |
|---|
| InChI | InChI=1S/C12H20N4O6S2/c1-6(17)15-7(4-23)11(21)13-2-9(18)16-8(5-24)12(22)14-3-10(19)20/h7-8,23-24H,2-5H2,1H3,(H,13,21)(H,14,22)(H,15,17)(H,16,18)(H,19,20)/t7-,8-/m0/s1 |
|---|
| InChIKey | DUNSHYOWYJTELC-YUMQZZPRSA-N |
|---|
| XLogP | -2.85 |
|---|
| TPSA | 153.70 Ų |
|---|
| H-Bond Donors | 7 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 24 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 380.45 |
| LogP ≤ 5 | -2.85 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
|---|
Analyze 2-[[(2R)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic 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-[[(2R)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2R)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid (CID 71348031) is 2-[[(2R)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2R)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid is CC(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2R)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?
The InChIKey is DUNSHYOWYJTELC-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H20N4O6S2/c1-6(17)15-7(4-23)11(21)13-2-9(18)16-8(5-24)12(22)14-3-10(19)20/h7-8,23-24H,2-5H2,1H3,(H,13,21)(H,14,22)(H,15,17)(H,16,18)(H,19,20)/t7-,8-/m0/s1.
What are the key properties of 2-[[(2R)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid?
2-[[(2R)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid has a molecular weight of 380.45 g/mol, XLogP of -2.85, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetic acid is sourced from PubChem (CID 71348031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).