About (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride (PubChem CID 71453855) has the molecular formula C18H37ClFN3O4S
and a molecular weight of 446.03 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride.
Molecular Properties
| Compound Name | (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride |
|---|
| PubChem CID | 71453855 |
|---|
| Molecular Formula | C18H37ClFN3O4S |
|---|
| Molecular Weight | 446.03 g/mol |
|---|
| Exact Mass | 445.22 |
|---|
| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride |
|---|
| SMILES | CC(C)C[C@@H](CS(=O)(=O)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C.Cl |
|---|
| InChI | InChI=1S/C18H36FN3O4S.ClH/c1-11(2)7-14(10-27(19,25)26)21-18(24)16(9-13(5)6)22-17(23)15(20)8-12(3)4;/h11-16H,7-10,20H2,1-6H3,(H,21,24)(H,22,23);1H/t14-,15-,16-;/m0./s1 |
|---|
| InChIKey | VYZISCUETPSDTN-NLQWVURJSA-N |
|---|
| XLogP | 2.14 |
|---|
| TPSA | 118.36 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 28 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 446.03 |
| LogP ≤ 5 | 2.14 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride 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 (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride (CID 71453855) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride is CC(C)C[C@@H](CS(=O)(=O)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C.Cl.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride?
The InChIKey is VYZISCUETPSDTN-NLQWVURJSA-N. The full InChI is InChI=1S/C18H36FN3O4S.ClH/c1-11(2)7-14(10-27(19,25)26)21-18(24)16(9-13(5)6)22-17(23)15(20)8-12(3)4;/h11-16H,7-10,20H2,1-6H3,(H,21,24)(H,22,23);1H/t14-,15-,16-;/m0./s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride has a molecular weight of 446.03 g/mol, XLogP of 2.14, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentane-1-sulfonyl fluoride;hydrochloride is sourced from PubChem (CID 71453855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).