methyl (2S)-2-(4-acetamido-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-2-bromo-3-iodo-6-methyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(3-amino-6-bromo-4-iodo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(6-bromo-4-iodo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate

C72H94Br5I3N8O24 — CID 161276727

IUPACmethyl (2S)-2-(4-acetamido-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-2-bromo-3-iodo-6-methyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(3-amino-6-bromo-4-iodo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(6-bromo-4-iodo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(Br)cc(I)c(N)c1C.COC(=O)[C@@H](OC(C)(C)C)c1c(Br)cc(I)c([N+](=O)[O-])c1C.COC(=O)[C@@H](OC(C)(C)C)c1c(Br)cc(N)c([N+](=O)[O-])c1C.COC(=O)[C@@H](OC(C)(C)C)c1c(Br)cc(NC(C)=O)c([N+](=O)[O-])c1C.COC(=O)[C@@H](OC(C)(C)C)c1c(C)c([N+](=O)[O-])c(N)c(I)c1Br
InChIInChI=1S/C16H21BrN2O6.C14H18BrIN2O5.C14H17BrINO5.C14H19BrINO3.C14H19BrN2O5/c1-8-12(14(15(21)24-6)25-16(3,4)5)10(17)7-11(18-9(2)20)13(8)19(22)23;1-6-7(12(13(19)22-5)23-14(2,3)4)8(15)9(16)10(17)11(6)18(20)21;1-7-10(8(15)6-9(16)11(7)17(19)20)12(13(18)21-5)22-14(2,3)4;1-7-10(8(15)6-9(16)11(7)17)12(13(18)19-5)20-14(2,3)4;1-7-10(8(15)6-9(16)11(7)17(19)20)12(13(18)21-5)22-14(2,3)4/h7,14H,1-6H3,(H,18,20);12H,17H2,1-5H3;6,12H,1-5H3;6,12H,17H2,1-5H3;6,12H,16H2,1-5H3/t14-;4*12-/m00000/s1
InChIKeyVENNOQOGTANVFW-LPKJTJOWSA-N
MW2235.81 g/mol
LogP19.09
Rot. Bonds20

About methyl (2S)-2-(4-acetamido-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-2-bromo-3-iodo-6-methyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(3-amino-6-bromo-4-iodo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(6-bromo-4-iodo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-(4-acetamido-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-2-bromo-3-iodo-6-methyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(3-amino-6-bromo-4-iodo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(6-bromo-4-iodo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 161276727) has the molecular formula C72H94Br5I3N8O24 and a molecular weight of 2235.81 g/mol. Its IUPAC name is methyl (2S)-2-(4-acetamido-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-2-bromo-3-iodo-6-methyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(3-amino-6-bromo-4-iodo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(6-bromo-4-iodo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-acetamido-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-2-bromo-3-iodo-6-methyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(3-amino-6-bromo-4-iodo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(6-bromo-4-iodo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID161276727
Molecular FormulaC72H94Br5I3N8O24
Molecular Weight2235.81 g/mol
Exact Mass2229.94
IUPAC Namemethyl (2S)-2-(4-acetamido-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-2-bromo-3-iodo-6-methyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(3-amino-6-bromo-4-iodo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(6-bromo-4-iodo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(Br)cc(I)c(N)c1C.COC(=O)[C@@H](OC(C)(C)C)c1c(Br)cc(I)c([N+](=O)[O-])c1C.COC(=O)[C@@H](OC(C)(C)C)c1c(Br)cc(N)c([N+](=O)[O-])c1C.COC(=O)[C@@H](OC(C)(C)C)c1c(Br)cc(NC(C)=O)c([N+](=O)[O-])c1C.COC(=O)[C@@H](OC(C)(C)C)c1c(C)c([N+](=O)[O-])c(N)c(I)c1Br
InChIInChI=1S/C16H21BrN2O6.C14H18BrIN2O5.C14H17BrINO5.C14H19BrINO3.C14H19BrN2O5/c1-8-12(14(15(21)24-6)25-16(3,4)5)10(17)7-11(18-9(2)20)13(8)19(22)23;1-6-7(12(13(19)22-5)23-14(2,3)4)8(15)9(16)10(17)11(6)18(20)21;1-7-10(8(15)6-9(16)11(7)17(19)20)12(13(18)21-5)22-14(2,3)4;1-7-10(8(15)6-9(16)11(7)17)12(13(18)19-5)20-14(2,3)4;1-7-10(8(15)6-9(16)11(7)17(19)20)12(13(18)21-5)22-14(2,3)4/h7,14H,1-6H3,(H,18,20);12H,17H2,1-5H3;6,12H,1-5H3;6,12H,17H2,1-5H3;6,12H,16H2,1-5H3/t14-;4*12-/m00000/s1
InChIKeyVENNOQOGTANVFW-LPKJTJOWSA-N
XLogP19.09
TPSA457.37 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds20
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002235.81
LogP ≤ 519.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S)-2-(4-acetamido-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-2-bromo-3-iodo-6-methyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(3-amino-6-bromo-4-iodo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(6-bromo-4-iodo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Related Compounds

methyl 2-[4-acetamido-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-5-iodo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-bromo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 158959706
methyl 2-[(2-methylpropan-2-yl)oxy]-2-(2,4,5-trimethyl-3-nitrophenyl)acetate
CID 90380260
methyl 2-(2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90380267
4-bromo-6-fluoro-3-methyl-2-nitroaniline
CID 130562796
N-(5-bromo-2-methoxy-4-nitrophenyl)acetamide
CID 71409389
tert-butyl N-(5-methoxy-2,4-dimethyl-3-nitrophenyl)carbamate
CID 170637976
tert-butyl N-(5-bromo-2-methyl-3-nitrophenyl)carbamate
CID 153318180
N-(2,5-dibromo-4-nitrophenyl)acetamide
CID 11325213
1-bromo-5-fluoro-4-iodo-2-methyl-3-nitrobenzene
CID 87222672
methyl 2-[3,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-nitro-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 129040913
methyl 3-amino-2-bromo-4-methyl-5-nitrobenzoate
CID 154623704
methyl 5-bromo-2-fluoro-4-methyl-3-nitrobenzoate
CID 134818579

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-acetamido-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-2-bromo-3-iodo-6-methyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(3-amino-6-bromo-4-iodo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(6-bromo-4-iodo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-(4-acetamido-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-2-bromo-3-iodo-6-methyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(3-amino-6-bromo-4-iodo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(6-bromo-4-iodo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate (CID 161276727) is methyl (2S)-2-(4-acetamido-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-2-bromo-3-iodo-6-methyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(3-amino-6-bromo-4-iodo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(6-bromo-4-iodo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-(4-acetamido-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-2-bromo-3-iodo-6-methyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(3-amino-6-bromo-4-iodo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(6-bromo-4-iodo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-(4-acetamido-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-2-bromo-3-iodo-6-methyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(3-amino-6-bromo-4-iodo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(6-bromo-4-iodo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(Br)cc(I)c(N)c1C.COC(=O)[C@@H](OC(C)(C)C)c1c(Br)cc(I)c([N+](=O)[O-])c1C.COC(=O)[C@@H](OC(C)(C)C)c1c(Br)cc(N)c([N+](=O)[O-])c1C.COC(=O)[C@@H](OC(C)(C)C)c1c(Br)cc(NC(C)=O)c([N+](=O)[O-])c1C.COC(=O)[C@@H](OC(C)(C)C)c1c(C)c([N+](=O)[O-])c(N)c(I)c1Br.
What is the InChIKey of methyl (2S)-2-(4-acetamido-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-2-bromo-3-iodo-6-methyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(3-amino-6-bromo-4-iodo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(6-bromo-4-iodo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is VENNOQOGTANVFW-LPKJTJOWSA-N. The full InChI is InChI=1S/C16H21BrN2O6.C14H18BrIN2O5.C14H17BrINO5.C14H19BrINO3.C14H19BrN2O5/c1-8-12(14(15(21)24-6)25-16(3,4)5)10(17)7-11(18-9(2)20)13(8)19(22)23;1-6-7(12(13(19)22-5)23-14(2,3)4)8(15)9(16)10(17)11(6)18(20)21;1-7-10(8(15)6-9(16)11(7)17(19)20)12(13(18)21-5)22-14(2,3)4;1-7-10(8(15)6-9(16)11(7)17)12(13(18)19-5)20-14(2,3)4;1-7-10(8(15)6-9(16)11(7)17(19)20)12(13(18)21-5)22-14(2,3)4/h7,14H,1-6H3,(H,18,20);12H,17H2,1-5H3;6,12H,1-5H3;6,12H,17H2,1-5H3;6,12H,16H2,1-5H3/t14-;4*12-/m00000/s1.
What are the key properties of methyl (2S)-2-(4-acetamido-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-2-bromo-3-iodo-6-methyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(3-amino-6-bromo-4-iodo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(6-bromo-4-iodo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-(4-acetamido-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-2-bromo-3-iodo-6-methyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(3-amino-6-bromo-4-iodo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(6-bromo-4-iodo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 2235.81 g/mol, XLogP of 19.09, 20 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-acetamido-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-2-bromo-3-iodo-6-methyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(3-amino-6-bromo-4-iodo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(6-bromo-4-iodo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 161276727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).