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

C26H34BrNO6 — CID 139978770

IUPAC2-(2-hydroxyphenyl)ethyl (2S)-3-(4-bromophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate
SMILESCOCN(C(=O)OC(C)(C)C)[C@](C)(C(=O)OCCc1ccccc1O)C(C)c1ccc(Br)cc1
InChIInChI=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
InChIKeyDRSNOEXIIZEHCA-IHZSNKTASA-N
MW536.46 g/mol
LogP5.64
Rot. Bonds9

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 Name2-(2-hydroxyphenyl)ethyl (2S)-3-(4-bromophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate
PubChem CID139978770
Molecular FormulaC26H34BrNO6
Molecular Weight536.46 g/mol
Exact Mass535.16
IUPAC Name2-(2-hydroxyphenyl)ethyl (2S)-3-(4-bromophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate
SMILESCOCN(C(=O)OC(C)(C)C)[C@](C)(C(=O)OCCc1ccccc1O)C(C)c1ccc(Br)cc1
InChIInChI=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
InChIKeyDRSNOEXIIZEHCA-IHZSNKTASA-N
XLogP5.64
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.46
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).