methyl (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

C20H22INO6 — CID 126131687

About methyl (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

methyl (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 126131687) has the molecular formula C20H22INO6 and a molecular weight of 499.30 g/mol. Its IUPAC name is methyl (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
• PubChem CID: 126131687
• Molecular Formula: C20H22INO6
• Molecular Weight: 499.30 g/mol
• Exact Mass: 499.05
• IUPAC Name: methyl (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
• SMILES: CCOc1c(I)cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC
• InChI: InChI=1S/C20H22INO6/c1-4-27-18-11(21)8-10(9-14(18)25-2)15-16-12(23)6-5-7-13(16)28-19(22)17(15)20(24)26-3/h8-9,15H,4-7,22H2,1-3H3/t15-/m0/s1
• InChIKey: ABTIWFCRLXYXAI-HNNXBMFYSA-N
• XLogP: 3.16
• TPSA: 97.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.30
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?

The IUPAC name of methyl (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 126131687) is methyl (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

What is the SMILES notation for methyl (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?

The canonical SMILES for methyl (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is CCOc1c(I)cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC.

What is the InChIKey of methyl (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?

The InChIKey is ABTIWFCRLXYXAI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22INO6/c1-4-27-18-11(21)8-10(9-14(18)25-2)15-16-12(23)6-5-7-13(16)28-19(22)17(15)20(24)26-3/h8-9,15H,4-7,22H2,1-3H3/t15-/m0/s1.

What are the key properties of methyl (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?

methyl (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 499.30 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 126131687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).