About methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate
methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate (PubChem CID 5469458) has the molecular formula C22H34N4O5S
and a molecular weight of 466.60 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate.
Molecular Properties
| Compound Name | methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate |
|---|
| PubChem CID | 5469458 |
|---|
| Molecular Formula | C22H34N4O5S |
|---|
| Molecular Weight | 466.60 g/mol |
|---|
| Exact Mass | 466.22 |
|---|
| IUPAC Name | methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate |
|---|
| SMILES | CCN(C(=O)N[C@H](C(=O)N[C@@H](CSC)C(=O)N[C@@H](C)C(=O)OC)C(C)C)c1ccccc1 |
|---|
| InChI | InChI=1S/C22H34N4O5S/c1-7-26(16-11-9-8-10-12-16)22(30)25-18(14(2)3)20(28)24-17(13-32-6)19(27)23-15(4)21(29)31-5/h8-12,14-15,17-18H,7,13H2,1-6H3,(H,23,27)(H,24,28)(H,25,30)/t15-,17-,18-/m0/s1 |
|---|
| InChIKey | MYMIINJKDWHNDA-SZMVWBNQSA-N |
|---|
| XLogP | 1.77 |
|---|
| TPSA | 116.84 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 466.60 |
| LogP ≤ 5 | 1.77 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate 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 methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate (CID 5469458) is methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate is CCN(C(=O)N[C@H](C(=O)N[C@@H](CSC)C(=O)N[C@@H](C)C(=O)OC)C(C)C)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate?
The InChIKey is MYMIINJKDWHNDA-SZMVWBNQSA-N. The full InChI is InChI=1S/C22H34N4O5S/c1-7-26(16-11-9-8-10-12-16)22(30)25-18(14(2)3)20(28)24-17(13-32-6)19(27)23-15(4)21(29)31-5/h8-12,14-15,17-18H,7,13H2,1-6H3,(H,23,27)(H,24,28)(H,25,30)/t15-,17-,18-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate?
methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate has a molecular weight of 466.60 g/mol, XLogP of 1.77, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate is sourced from PubChem (CID 5469458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).