About ethyl 2-[[2-acetamido-4-[(2R)-2-acetamido-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanoyl]amino]acetate
ethyl 2-[[2-acetamido-4-[(2R)-2-acetamido-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanoyl]amino]acetate (PubChem CID 56846868) has the molecular formula C19H32N4O8S
and a molecular weight of 476.55 g/mol. Its IUPAC name is ethyl 2-[[2-acetamido-4-[(2R)-2-acetamido-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanoyl]amino]acetate.
Molecular Properties
| Compound Name | ethyl 2-[[2-acetamido-4-[(2R)-2-acetamido-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanoyl]amino]acetate |
|---|
| PubChem CID | 56846868 |
|---|
| Molecular Formula | C19H32N4O8S |
|---|
| Molecular Weight | 476.55 g/mol |
|---|
| Exact Mass | 476.19 |
|---|
| IUPAC Name | ethyl 2-[[2-acetamido-4-[(2R)-2-acetamido-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanoyl]amino]acetate |
|---|
| SMILES | CCOC(=O)CNC(=O)C(CCSC[C@H](NC(C)=O)C(=O)NCC(=O)OCC)NC(C)=O |
|---|
| InChI | InChI=1S/C19H32N4O8S/c1-5-30-16(26)9-20-18(28)14(22-12(3)24)7-8-32-11-15(23-13(4)25)19(29)21-10-17(27)31-6-2/h14-15H,5-11H2,1-4H3,(H,20,28)(H,21,29)(H,22,24)(H,23,25)/t14?,15-/m0/s1 |
|---|
| InChIKey | JNMHPNIJABXTCV-LOACHALJSA-N |
|---|
| XLogP | -1.52 |
|---|
| TPSA | 169.00 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 15 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 476.55 |
| LogP ≤ 5 | -1.52 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze ethyl 2-[[2-acetamido-4-[(2R)-2-acetamido-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanoyl]amino]acetate 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 ethyl 2-[[2-acetamido-4-[(2R)-2-acetamido-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-acetamido-4-[(2R)-2-acetamido-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanoyl]amino]acetate (CID 56846868) is ethyl 2-[[2-acetamido-4-[(2R)-2-acetamido-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-acetamido-4-[(2R)-2-acetamido-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-acetamido-4-[(2R)-2-acetamido-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanoyl]amino]acetate is CCOC(=O)CNC(=O)C(CCSC[C@H](NC(C)=O)C(=O)NCC(=O)OCC)NC(C)=O.
What is the InChIKey of ethyl 2-[[2-acetamido-4-[(2R)-2-acetamido-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanoyl]amino]acetate?
The InChIKey is JNMHPNIJABXTCV-LOACHALJSA-N. The full InChI is InChI=1S/C19H32N4O8S/c1-5-30-16(26)9-20-18(28)14(22-12(3)24)7-8-32-11-15(23-13(4)25)19(29)21-10-17(27)31-6-2/h14-15H,5-11H2,1-4H3,(H,20,28)(H,21,29)(H,22,24)(H,23,25)/t14?,15-/m0/s1.
What are the key properties of ethyl 2-[[2-acetamido-4-[(2R)-2-acetamido-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanoyl]amino]acetate?
ethyl 2-[[2-acetamido-4-[(2R)-2-acetamido-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanoyl]amino]acetate has a molecular weight of 476.55 g/mol, XLogP of -1.52, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-acetamido-4-[(2R)-2-acetamido-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylbutanoyl]amino]acetate is sourced from PubChem (CID 56846868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).