bromomethylbenzene;methyl (2R)-2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetate

C42H51BrN2O10 — CID 158810628

IUPACbromomethylbenzene;methyl (2R)-2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetate
SMILESBrCc1ccccc1.COC(=O)[C@H](NC(=O)OC(C)(C)C)c1ccc(O)cc1.COC(=O)[C@H](NC(=O)OC(C)(C)C)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H25NO5.C14H19NO5.C7H7Br/c1-21(2,3)27-20(24)22-18(19(23)25-4)16-10-12-17(13-11-16)26-14-15-8-6-5-7-9-15;1-14(2,3)20-13(18)15-11(12(17)19-4)9-5-7-10(16)8-6-9;8-6-7-4-2-1-3-5-7/h5-13,18H,14H2,1-4H3,(H,22,24);5-8,11,16H,1-4H3,(H,15,18);1-5H,6H2/t18-;11-;/m11./s1
InChIKeyIUQHZGALJXBIDL-OMAOXGNFSA-N
MW823.78 g/mol
LogP8.72
Rot. Bonds10

About bromomethylbenzene;methyl (2R)-2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetate

bromomethylbenzene;methyl (2R)-2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetate (PubChem CID 158810628) has the molecular formula C42H51BrN2O10 and a molecular weight of 823.78 g/mol. Its IUPAC name is bromomethylbenzene;methyl (2R)-2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetate.

Molecular Properties

Compound Namebromomethylbenzene;methyl (2R)-2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetate
PubChem CID158810628
Molecular FormulaC42H51BrN2O10
Molecular Weight823.78 g/mol
Exact Mass822.27
IUPAC Namebromomethylbenzene;methyl (2R)-2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetate
SMILESBrCc1ccccc1.COC(=O)[C@H](NC(=O)OC(C)(C)C)c1ccc(O)cc1.COC(=O)[C@H](NC(=O)OC(C)(C)C)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H25NO5.C14H19NO5.C7H7Br/c1-21(2,3)27-20(24)22-18(19(23)25-4)16-10-12-17(13-11-16)26-14-15-8-6-5-7-9-15;1-14(2,3)20-13(18)15-11(12(17)19-4)9-5-7-10(16)8-6-9;8-6-7-4-2-1-3-5-7/h5-13,18H,14H2,1-4H3,(H,22,24);5-8,11,16H,1-4H3,(H,15,18);1-5H,6H2/t18-;11-;/m11./s1
InChIKeyIUQHZGALJXBIDL-OMAOXGNFSA-N
XLogP8.72
TPSA158.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.78
LogP ≤ 58.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze bromomethylbenzene;methyl (2R)-2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetate with MolForge

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Related Compounds

methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894
benzyl 2-amino-2-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate
CID 123613469
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 2756774
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 23572757
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylphenyl)acetate
CID 46184727
tert-butyl N-[(1R)-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate
CID 125411765
4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate
CID 131723198
methyl 4-[(R)-cyclopropyl-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetyl]amino]methyl]benzoate
CID 58353075
phenylmethoxycarbonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 46946616
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)propanoic acid
CID 175994952
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-phenylmethoxyethoxy)phenyl]acetate
CID 175103356

Frequently Asked Questions

What is the IUPAC name of bromomethylbenzene;methyl (2R)-2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetate?
The IUPAC name of bromomethylbenzene;methyl (2R)-2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetate (CID 158810628) is bromomethylbenzene;methyl (2R)-2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetate.
What is the SMILES notation for bromomethylbenzene;methyl (2R)-2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetate?
The canonical SMILES for bromomethylbenzene;methyl (2R)-2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetate is BrCc1ccccc1.COC(=O)[C@H](NC(=O)OC(C)(C)C)c1ccc(O)cc1.COC(=O)[C@H](NC(=O)OC(C)(C)C)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of bromomethylbenzene;methyl (2R)-2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetate?
The InChIKey is IUQHZGALJXBIDL-OMAOXGNFSA-N. The full InChI is InChI=1S/C21H25NO5.C14H19NO5.C7H7Br/c1-21(2,3)27-20(24)22-18(19(23)25-4)16-10-12-17(13-11-16)26-14-15-8-6-5-7-9-15;1-14(2,3)20-13(18)15-11(12(17)19-4)9-5-7-10(16)8-6-9;8-6-7-4-2-1-3-5-7/h5-13,18H,14H2,1-4H3,(H,22,24);5-8,11,16H,1-4H3,(H,15,18);1-5H,6H2/t18-;11-;/m11./s1.
What are the key properties of bromomethylbenzene;methyl (2R)-2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetate?
bromomethylbenzene;methyl (2R)-2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetate has a molecular weight of 823.78 g/mol, XLogP of 8.72, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethylbenzene;methyl (2R)-2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetate is sourced from PubChem (CID 158810628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).