2-[(1R,3S)-1-ethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid

C20H34N2O5S — CID 147666122

About 2-[(1R,3S)-1-ethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid

2-[(1R,3S)-1-ethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 147666122) has the molecular formula C20H34N2O5S and a molecular weight of 414.57 g/mol. Its IUPAC name is 2-[(1R,3S)-1-ethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1R,3S)-1-ethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 147666122
• Molecular Formula: C20H34N2O5S
• Molecular Weight: 414.57 g/mol
• Exact Mass: 414.22
• IUPAC Name: 2-[(1R,3S)-1-ethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CCCN(C(=O)OC(C)(C)C)[C@@H](C[C@@H](OCC)c1nc(C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C20H34N2O5S/c1-8-10-22(19(25)27-20(5,6)7)15(13(3)4)11-16(26-9-2)17-21-14(12-28-17)18(23)24/h12-13,15-16H,8-11H2,1-7H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: GMIKNKYWKNNCGU-JKSUJKDBSA-N
• XLogP: 4.98
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.57
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-1-ethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[(1R,3S)-1-ethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid (CID 147666122) is 2-[(1R,3S)-1-ethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[(1R,3S)-1-ethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[(1R,3S)-1-ethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid is CCCN(C(=O)OC(C)(C)C)[C@@H](C[C@@H](OCC)c1nc(C(=O)O)cs1)C(C)C.

What is the InChIKey of 2-[(1R,3S)-1-ethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is GMIKNKYWKNNCGU-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H34N2O5S/c1-8-10-22(19(25)27-20(5,6)7)15(13(3)4)11-16(26-9-2)17-21-14(12-28-17)18(23)24/h12-13,15-16H,8-11H2,1-7H3,(H,23,24)/t15-,16+/m0/s1.

What are the key properties of 2-[(1R,3S)-1-ethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid?

2-[(1R,3S)-1-ethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 414.57 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3S)-1-ethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 147666122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).