2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate

C26H35NO6 — CID 139978778

About 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate

2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate (PubChem CID 139978778) has the molecular formula C26H35NO6 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate.

Molecular Properties

• Compound Name: 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate
• PubChem CID: 139978778
• Molecular Formula: C26H35NO6
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.25
• IUPAC Name: 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate
• SMILES: COCN(C(=O)OC(C)(C)C)[C@](C)(C(=O)OCCc1ccccc1O)C(C)c1ccccc1
• InChI: InChI=1S/C26H35NO6/c1-19(20-12-8-7-9-13-20)26(5,27(18-31-6)24(30)33-25(2,3)4)23(29)32-17-16-21-14-10-11-15-22(21)28/h7-15,19,28H,16-18H2,1-6H3/t19?,26-/m0/s1
• InChIKey: JYXHAURGSSNEDK-SYCQMTRVSA-N
• XLogP: 4.88
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate?

The IUPAC name of 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate (CID 139978778) is 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate.

What is the SMILES notation for 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate?

The canonical SMILES for 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate is COCN(C(=O)OC(C)(C)C)[C@](C)(C(=O)OCCc1ccccc1O)C(C)c1ccccc1.

What is the InChIKey of 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate?

The InChIKey is JYXHAURGSSNEDK-SYCQMTRVSA-N. The full InChI is InChI=1S/C26H35NO6/c1-19(20-12-8-7-9-13-20)26(5,27(18-31-6)24(30)33-25(2,3)4)23(29)32-17-16-21-14-10-11-15-22(21)28/h7-15,19,28H,16-18H2,1-6H3/t19?,26-/m0/s1.

What are the key properties of 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate?

2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate has a molecular weight of 457.57 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate is sourced from PubChem (CID 139978778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).