2-(2-hydroxyphenyl)ethyl (2S)-3-(4-bromophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate

C26H34BrNO6 — CID 139978770

About 2-(2-hydroxyphenyl)ethyl (2S)-3-(4-bromophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate

2-(2-hydroxyphenyl)ethyl (2S)-3-(4-bromophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate (PubChem CID 139978770) has the molecular formula C26H34BrNO6 and a molecular weight of 536.46 g/mol. Its IUPAC name is 2-(2-hydroxyphenyl)ethyl (2S)-3-(4-bromophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate.

Molecular Properties

• Compound Name: 2-(2-hydroxyphenyl)ethyl (2S)-3-(4-bromophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate
• PubChem CID: 139978770
• Molecular Formula: C26H34BrNO6
• Molecular Weight: 536.46 g/mol
• Exact Mass: 535.16
• IUPAC Name: 2-(2-hydroxyphenyl)ethyl (2S)-3-(4-bromophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate
• SMILES: COCN(C(=O)OC(C)(C)C)[C@](C)(C(=O)OCCc1ccccc1O)C(C)c1ccc(Br)cc1
• InChI: InChI=1S/C26H34BrNO6/c1-18(19-11-13-21(27)14-12-19)26(5,28(17-32-6)24(31)34-25(2,3)4)23(30)33-16-15-20-9-7-8-10-22(20)29/h7-14,18,29H,15-17H2,1-6H3/t18?,26-/m0/s1
• InChIKey: DRSNOEXIIZEHCA-IHZSNKTASA-N
• XLogP: 5.64
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	5.64
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)-3-(4-bromophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate?

The IUPAC name of 2-(2-hydroxyphenyl)ethyl (2S)-3-(4-bromophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate (CID 139978770) is 2-(2-hydroxyphenyl)ethyl (2S)-3-(4-bromophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate.

What is the SMILES notation for 2-(2-hydroxyphenyl)ethyl (2S)-3-(4-bromophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate?

The canonical SMILES for 2-(2-hydroxyphenyl)ethyl (2S)-3-(4-bromophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate is COCN(C(=O)OC(C)(C)C)[C@](C)(C(=O)OCCc1ccccc1O)C(C)c1ccc(Br)cc1.

What is the InChIKey of 2-(2-hydroxyphenyl)ethyl (2S)-3-(4-bromophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate?

The InChIKey is DRSNOEXIIZEHCA-IHZSNKTASA-N. The full InChI is InChI=1S/C26H34BrNO6/c1-18(19-11-13-21(27)14-12-19)26(5,28(17-32-6)24(31)34-25(2,3)4)23(30)33-16-15-20-9-7-8-10-22(20)29/h7-14,18,29H,15-17H2,1-6H3/t18?,26-/m0/s1.

What are the key properties of 2-(2-hydroxyphenyl)ethyl (2S)-3-(4-bromophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate?

2-(2-hydroxyphenyl)ethyl (2S)-3-(4-bromophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate has a molecular weight of 536.46 g/mol, XLogP of 5.64, 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)-3-(4-bromophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate is sourced from PubChem (CID 139978770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).