methyl (2R)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate

C26H29NO4 — CID 58696995

About methyl (2R)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate

methyl (2R)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate (PubChem CID 58696995) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is methyl (2R)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate
• PubChem CID: 58696995
• Molecular Formula: C26H29NO4
• Molecular Weight: 419.52 g/mol
• Exact Mass: 419.21
• IUPAC Name: methyl (2R)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate
• SMILES: COC(=O)[C@H](NC(=O)c1ccc(Cc2cc(C(C)(C)C)ccc2C)o1)c1ccccc1
• InChI: InChI=1S/C26H29NO4/c1-17-11-12-20(26(2,3)4)15-19(17)16-21-13-14-22(31-21)24(28)27-23(25(29)30-5)18-9-7-6-8-10-18/h6-15,23H,16H2,1-5H3,(H,27,28)/t23-/m1/s1
• InChIKey: IJJCFAMOFOYTII-HSZRJFAPSA-N
• XLogP: 5.12
• TPSA: 68.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.52
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate?

The IUPAC name of methyl (2R)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate (CID 58696995) is methyl (2R)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate.

What is the SMILES notation for methyl (2R)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate?

The canonical SMILES for methyl (2R)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate is COC(=O)[C@H](NC(=O)c1ccc(Cc2cc(C(C)(C)C)ccc2C)o1)c1ccccc1.

What is the InChIKey of methyl (2R)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate?

The InChIKey is IJJCFAMOFOYTII-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H29NO4/c1-17-11-12-20(26(2,3)4)15-19(17)16-21-13-14-22(31-21)24(28)27-23(25(29)30-5)18-9-7-6-8-10-18/h6-15,23H,16H2,1-5H3,(H,27,28)/t23-/m1/s1.

What are the key properties of methyl (2R)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate?

methyl (2R)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate has a molecular weight of 419.52 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate is sourced from PubChem (CID 58696995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).