3-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C20H22ClN3O4S — CID 170880619

About 3-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170880619) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is 3-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 170880619
• Molecular Formula: C20H22ClN3O4S
• Molecular Weight: 435.93 g/mol
• Exact Mass: 435.10
• IUPAC Name: 3-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)NC(Cc1cn(Cc2cnc(Cl)s2)c2ccccc12)C(=O)O
• InChI: InChI=1S/C20H22ClN3O4S/c1-20(2,3)28-19(27)23-15(17(25)26)8-12-10-24(11-13-9-22-18(21)29-13)16-7-5-4-6-14(12)16/h4-7,9-10,15H,8,11H2,1-3H3,(H,23,27)(H,25,26)
• InChIKey: HIBLSIBJEVBXDQ-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.93
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170880619) is 3-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1cn(Cc2cnc(Cl)s2)c2ccccc12)C(=O)O.

What is the InChIKey of 3-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is HIBLSIBJEVBXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-20(2,3)28-19(27)23-15(17(25)26)8-12-10-24(11-13-9-22-18(21)29-13)16-7-5-4-6-14(12)16/h4-7,9-10,15H,8,11H2,1-3H3,(H,23,27)(H,25,26).

What are the key properties of 3-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 435.93 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170880619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).