[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-propan-2-ylcarbamic acid

C18H24FN3O3S — CID 66765757

About [(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-propan-2-ylcarbamic acid

[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-propan-2-ylcarbamic acid (PubChem CID 66765757) has the molecular formula C18H24FN3O3S and a molecular weight of 381.47 g/mol. Its IUPAC name is [(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-propan-2-ylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-propan-2-ylcarbamic acid
• PubChem CID: 66765757
• Molecular Formula: C18H24FN3O3S
• Molecular Weight: 381.47 g/mol
• Exact Mass: 381.15
• IUPAC Name: [(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-propan-2-ylcarbamic acid
• SMILES: CC(C)[C@@H](C(=O)N[C@H](C)c1nc2ccc(F)cc2s1)N(C(=O)O)C(C)C
• InChI: InChI=1S/C18H24FN3O3S/c1-9(2)15(22(10(3)4)18(24)25)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,24,25)/t11-,15+/m1/s1
• InChIKey: QIPQAJLOCTYMFE-ABAIWWIYSA-N
• XLogP: 4.03
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.47
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-propan-2-ylcarbamic acid?

The IUPAC name of [(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-propan-2-ylcarbamic acid (CID 66765757) is [(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-propan-2-ylcarbamic acid.

What is the SMILES notation for [(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-propan-2-ylcarbamic acid?

The canonical SMILES for [(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-propan-2-ylcarbamic acid is CC(C)[C@@H](C(=O)N[C@H](C)c1nc2ccc(F)cc2s1)N(C(=O)O)C(C)C.

What is the InChIKey of [(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-propan-2-ylcarbamic acid?

The InChIKey is QIPQAJLOCTYMFE-ABAIWWIYSA-N. The full InChI is InChI=1S/C18H24FN3O3S/c1-9(2)15(22(10(3)4)18(24)25)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,24,25)/t11-,15+/m1/s1.

What are the key properties of [(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-propan-2-ylcarbamic acid?

[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-propan-2-ylcarbamic acid has a molecular weight of 381.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 66765757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).