methyl 2-[(1R,3R)-1-(3-aminopropoxy)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate

C20H35N3O5S — CID 129195210

About methyl 2-[(1R,3R)-1-(3-aminopropoxy)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate

methyl 2-[(1R,3R)-1-(3-aminopropoxy)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate (PubChem CID 129195210) has the molecular formula C20H35N3O5S and a molecular weight of 429.58 g/mol. Its IUPAC name is methyl 2-[(1R,3R)-1-(3-aminopropoxy)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(1R,3R)-1-(3-aminopropoxy)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 129195210
• Molecular Formula: C20H35N3O5S
• Molecular Weight: 429.58 g/mol
• Exact Mass: 429.23
• IUPAC Name: methyl 2-[(1R,3R)-1-(3-aminopropoxy)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)OCCCN)n1
• InChI: InChI=1S/C20H35N3O5S/c1-13(2)15(23(6)19(25)28-20(3,4)5)11-16(27-10-8-9-21)17-22-14(12-29-17)18(24)26-7/h12-13,15-16H,8-11,21H2,1-7H3/t15-,16-/m1/s1
• InChIKey: ACUNIKQHGVYXIC-HZPDHXFCSA-N
• XLogP: 3.62
• TPSA: 103.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.58
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3R)-1-(3-aminopropoxy)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[(1R,3R)-1-(3-aminopropoxy)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate (CID 129195210) is methyl 2-[(1R,3R)-1-(3-aminopropoxy)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[(1R,3R)-1-(3-aminopropoxy)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[(1R,3R)-1-(3-aminopropoxy)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)OCCCN)n1.

What is the InChIKey of methyl 2-[(1R,3R)-1-(3-aminopropoxy)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate?

The InChIKey is ACUNIKQHGVYXIC-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H35N3O5S/c1-13(2)15(23(6)19(25)28-20(3,4)5)11-16(27-10-8-9-21)17-22-14(12-29-17)18(24)26-7/h12-13,15-16H,8-11,21H2,1-7H3/t15-,16-/m1/s1.

What are the key properties of methyl 2-[(1R,3R)-1-(3-aminopropoxy)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate?

methyl 2-[(1R,3R)-1-(3-aminopropoxy)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 429.58 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,3R)-1-(3-aminopropoxy)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 129195210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).