methyl 2-[(1S,3S)-4-ethoxy-3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-thiazole-4-carboxylate

C18H28N2O8S — CID 11729717

About methyl 2-[(1S,3S)-4-ethoxy-3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-thiazole-4-carboxylate

methyl 2-[(1S,3S)-4-ethoxy-3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-thiazole-4-carboxylate (PubChem CID 11729717) has the molecular formula C18H28N2O8S and a molecular weight of 432.50 g/mol. Its IUPAC name is methyl 2-[(1S,3S)-4-ethoxy-3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(1S,3S)-4-ethoxy-3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 11729717
• Molecular Formula: C18H28N2O8S
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.16
• IUPAC Name: methyl 2-[(1S,3S)-4-ethoxy-3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)[C@H](C[C@H](NC(=O)OC(C)(C)C)c1nc(C(=O)OC)cs1)OCOC
• InChI: InChI=1S/C18H28N2O8S/c1-7-26-16(22)13(27-10-24-5)8-11(20-17(23)28-18(2,3)4)14-19-12(9-29-14)15(21)25-6/h9,11,13H,7-8,10H2,1-6H3,(H,20,23)/t11-,13-/m0/s1
• InChIKey: QOAQLEGDQITFIW-AAEUAGOBSA-N
• XLogP: 2.44
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.50
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3S)-4-ethoxy-3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[(1S,3S)-4-ethoxy-3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-thiazole-4-carboxylate (CID 11729717) is methyl 2-[(1S,3S)-4-ethoxy-3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[(1S,3S)-4-ethoxy-3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[(1S,3S)-4-ethoxy-3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-thiazole-4-carboxylate is CCOC(=O)[C@H](C[C@H](NC(=O)OC(C)(C)C)c1nc(C(=O)OC)cs1)OCOC.

What is the InChIKey of methyl 2-[(1S,3S)-4-ethoxy-3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-thiazole-4-carboxylate?

The InChIKey is QOAQLEGDQITFIW-AAEUAGOBSA-N. The full InChI is InChI=1S/C18H28N2O8S/c1-7-26-16(22)13(27-10-24-5)8-11(20-17(23)28-18(2,3)4)14-19-12(9-29-14)15(21)25-6/h9,11,13H,7-8,10H2,1-6H3,(H,20,23)/t11-,13-/m0/s1.

What are the key properties of methyl 2-[(1S,3S)-4-ethoxy-3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-thiazole-4-carboxylate?

methyl 2-[(1S,3S)-4-ethoxy-3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-thiazole-4-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 2.44, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,3S)-4-ethoxy-3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 11729717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).