ethyl (2S)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate;methane

C28H35NO4 — CID 158873821

About ethyl (2S)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate;methane

ethyl (2S)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate;methane (PubChem CID 158873821) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is ethyl (2S)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate;methane.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate;methane
• PubChem CID: 158873821
• Molecular Formula: C28H35NO4
• Molecular Weight: 449.59 g/mol
• Exact Mass: 449.26
• IUPAC Name: ethyl (2S)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate;methane
• SMILES: C.CCOC(=O)[C@@H](NC(=O)c1ccc(Cc2cc(C(C)(C)C)ccc2C)o1)c1ccccc1
• InChI: InChI=1S/C27H31NO4.CH4/c1-6-31-26(30)24(19-10-8-7-9-11-19)28-25(29)23-15-14-22(32-23)17-20-16-21(27(3,4)5)13-12-18(20)2;/h7-16,24H,6,17H2,1-5H3,(H,28,29);1H4/t24-;/m0./s1
• InChIKey: JCEHRJVVFAKGGT-JIDHJSLPSA-N
• XLogP: 6.15
• TPSA: 68.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.59
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of ethyl (2S)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate;methane (CID 158873821) is ethyl (2S)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate;methane.

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

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

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

The InChIKey is JCEHRJVVFAKGGT-JIDHJSLPSA-N. The full InChI is InChI=1S/C27H31NO4.CH4/c1-6-31-26(30)24(19-10-8-7-9-11-19)28-25(29)23-15-14-22(32-23)17-20-16-21(27(3,4)5)13-12-18(20)2;/h7-16,24H,6,17H2,1-5H3,(H,28,29);1H4/t24-;/m0./s1.

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

ethyl (2S)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate;methane has a molecular weight of 449.59 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-carbonyl]amino]-2-phenylacetate;methane is sourced from PubChem (CID 158873821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).