tert-butyl 2-aminopropanoate;methyl 2-[2-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate

C26H34N4O6S — CID 170970305

About tert-butyl 2-aminopropanoate;methyl 2-[2-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate

tert-butyl 2-aminopropanoate;methyl 2-[2-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate (PubChem CID 170970305) has the molecular formula C26H34N4O6S and a molecular weight of 530.65 g/mol. Its IUPAC name is tert-butyl 2-aminopropanoate;methyl 2-[2-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl 2-aminopropanoate;methyl 2-[2-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
• PubChem CID: 170970305
• Molecular Formula: C26H34N4O6S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.22
• IUPAC Name: tert-butyl 2-aminopropanoate;methyl 2-[2-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
• SMILES: C=C(NC(=O)c1csc(-c2ccc(CC)cc2)n1)C(=O)NC(=C)C(=O)OC.CC(N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H19N3O4S.C7H15NO2/c1-5-13-6-8-14(9-7-13)18-22-15(10-27-18)17(24)20-11(2)16(23)21-12(3)19(25)26-4;1-5(8)6(9)10-7(2,3)4/h6-10H,2-3,5H2,1,4H3,(H,20,24)(H,21,23);5H,8H2,1-4H3
• InChIKey: VAYXHKOLVQSOJG-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 149.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-aminopropanoate;methyl 2-[2-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?

The IUPAC name of tert-butyl 2-aminopropanoate;methyl 2-[2-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate (CID 170970305) is tert-butyl 2-aminopropanoate;methyl 2-[2-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate.

What is the SMILES notation for tert-butyl 2-aminopropanoate;methyl 2-[2-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?

The canonical SMILES for tert-butyl 2-aminopropanoate;methyl 2-[2-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate is C=C(NC(=O)c1csc(-c2ccc(CC)cc2)n1)C(=O)NC(=C)C(=O)OC.CC(N)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-aminopropanoate;methyl 2-[2-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?

The InChIKey is VAYXHKOLVQSOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S.C7H15NO2/c1-5-13-6-8-14(9-7-13)18-22-15(10-27-18)17(24)20-11(2)16(23)21-12(3)19(25)26-4;1-5(8)6(9)10-7(2,3)4/h6-10H,2-3,5H2,1,4H3,(H,20,24)(H,21,23);5H,8H2,1-4H3.

What are the key properties of tert-butyl 2-aminopropanoate;methyl 2-[2-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?

tert-butyl 2-aminopropanoate;methyl 2-[2-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate has a molecular weight of 530.65 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-aminopropanoate;methyl 2-[2-[[2-(4-ethylphenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate is sourced from PubChem (CID 170970305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).