(2R)-2-amino-3-hydroxypropanoic acid;3-bromo-4-methylbenzaldehyde;(2R)-2-(hydroxymethyl)-4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]butanoic acid;4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;4,4,5,5-tetramethyl-2-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-1,3,2-dioxaborolane

C82H87BBrNO10 — CID 161381885

IUPAC(2R)-2-amino-3-hydroxypropanoic acid;3-bromo-4-methylbenzaldehyde;(2R)-2-(hydroxymethyl)-4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]butanoic acid;4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;4,4,5,5-tetramethyl-2-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-1,3,2-dioxaborolane
SMILESCc1c(/C=C/B2OC(C)(C)C(C)(C)O2)cccc1-c1ccccc1.Cc1ccc(C=O)cc1/C=C/c1cccc(-c2ccccc2)c1C.Cc1ccc(C=O)cc1Br.Cc1ccc(CC[C@H](CO)C(=O)O)cc1/C=C/c1cccc(-c2ccccc2)c1C.N[C@H](CO)C(=O)O
InChIInChI=1S/C27H28O3.C23H20O.C21H25BO2.C8H7BrO.C3H7NO3/c1-19-11-12-21(13-14-25(18-28)27(29)30)17-24(19)16-15-22-9-6-10-26(20(22)2)23-7-4-3-5-8-23;1-17-11-12-19(16-24)15-22(17)14-13-20-9-6-10-23(18(20)2)21-7-4-3-5-8-21;1-16-17(12-9-13-19(16)18-10-7-6-8-11-18)14-15-22-23-20(2,3)21(4,5)24-22;1-6-2-3-7(5-10)4-8(6)9;4-2(1-5)3(6)7/h3-12,15-17,25,28H,13-14,18H2,1-2H3,(H,29,30);3-16H,1-2H3;6-15H,1-5H3;2-5H,1H3;2,5H,1,4H2,(H,6,7)/b16-15+;14-13+;15-14+;;/t25-;;;;2-/m1...1/s1
InChIKeyVRVCBAKAEOEGCC-GFSDJTRXSA-N
MW1337.31 g/mol
LogP17.99
Rot. Bonds18

About (2R)-2-amino-3-hydroxypropanoic acid;3-bromo-4-methylbenzaldehyde;(2R)-2-(hydroxymethyl)-4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]butanoic acid;4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;4,4,5,5-tetramethyl-2-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-1,3,2-dioxaborolane

(2R)-2-amino-3-hydroxypropanoic acid;3-bromo-4-methylbenzaldehyde;(2R)-2-(hydroxymethyl)-4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]butanoic acid;4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;4,4,5,5-tetramethyl-2-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-1,3,2-dioxaborolane (PubChem CID 161381885) has the molecular formula C82H87BBrNO10 and a molecular weight of 1337.31 g/mol. Its IUPAC name is (2R)-2-amino-3-hydroxypropanoic acid;3-bromo-4-methylbenzaldehyde;(2R)-2-(hydroxymethyl)-4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]butanoic acid;4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;4,4,5,5-tetramethyl-2-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name(2R)-2-amino-3-hydroxypropanoic acid;3-bromo-4-methylbenzaldehyde;(2R)-2-(hydroxymethyl)-4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]butanoic acid;4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;4,4,5,5-tetramethyl-2-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-1,3,2-dioxaborolane
PubChem CID161381885
Molecular FormulaC82H87BBrNO10
Molecular Weight1337.31 g/mol
Exact Mass1335.56
IUPAC Name(2R)-2-amino-3-hydroxypropanoic acid;3-bromo-4-methylbenzaldehyde;(2R)-2-(hydroxymethyl)-4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]butanoic acid;4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;4,4,5,5-tetramethyl-2-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-1,3,2-dioxaborolane
SMILESCc1c(/C=C/B2OC(C)(C)C(C)(C)O2)cccc1-c1ccccc1.Cc1ccc(C=O)cc1/C=C/c1cccc(-c2ccccc2)c1C.Cc1ccc(C=O)cc1Br.Cc1ccc(CC[C@H](CO)C(=O)O)cc1/C=C/c1cccc(-c2ccccc2)c1C.N[C@H](CO)C(=O)O
InChIInChI=1S/C27H28O3.C23H20O.C21H25BO2.C8H7BrO.C3H7NO3/c1-19-11-12-21(13-14-25(18-28)27(29)30)17-24(19)16-15-22-9-6-10-26(20(22)2)23-7-4-3-5-8-23;1-17-11-12-19(16-24)15-22(17)14-13-20-9-6-10-23(18(20)2)21-7-4-3-5-8-21;1-16-17(12-9-13-19(16)18-10-7-6-8-11-18)14-15-22-23-20(2,3)21(4,5)24-22;1-6-2-3-7(5-10)4-8(6)9;4-2(1-5)3(6)7/h3-12,15-17,25,28H,13-14,18H2,1-2H3,(H,29,30);3-16H,1-2H3;6-15H,1-5H3;2-5H,1H3;2,5H,1,4H2,(H,6,7)/b16-15+;14-13+;15-14+;;/t25-;;;;2-/m1...1/s1
InChIKeyVRVCBAKAEOEGCC-GFSDJTRXSA-N
XLogP17.99
TPSA193.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001337.31
LogP ≤ 517.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-hydroxypropanoic acid;3-bromo-4-methylbenzaldehyde;(2R)-2-(hydroxymethyl)-4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]butanoic acid;4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;4,4,5,5-tetramethyl-2-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-1,3,2-dioxaborolane?
The IUPAC name of (2R)-2-amino-3-hydroxypropanoic acid;3-bromo-4-methylbenzaldehyde;(2R)-2-(hydroxymethyl)-4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]butanoic acid;4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;4,4,5,5-tetramethyl-2-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-1,3,2-dioxaborolane (CID 161381885) is (2R)-2-amino-3-hydroxypropanoic acid;3-bromo-4-methylbenzaldehyde;(2R)-2-(hydroxymethyl)-4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]butanoic acid;4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;4,4,5,5-tetramethyl-2-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for (2R)-2-amino-3-hydroxypropanoic acid;3-bromo-4-methylbenzaldehyde;(2R)-2-(hydroxymethyl)-4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]butanoic acid;4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;4,4,5,5-tetramethyl-2-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-1,3,2-dioxaborolane?
The canonical SMILES for (2R)-2-amino-3-hydroxypropanoic acid;3-bromo-4-methylbenzaldehyde;(2R)-2-(hydroxymethyl)-4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]butanoic acid;4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;4,4,5,5-tetramethyl-2-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-1,3,2-dioxaborolane is Cc1c(/C=C/B2OC(C)(C)C(C)(C)O2)cccc1-c1ccccc1.Cc1ccc(C=O)cc1/C=C/c1cccc(-c2ccccc2)c1C.Cc1ccc(C=O)cc1Br.Cc1ccc(CC[C@H](CO)C(=O)O)cc1/C=C/c1cccc(-c2ccccc2)c1C.N[C@H](CO)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-hydroxypropanoic acid;3-bromo-4-methylbenzaldehyde;(2R)-2-(hydroxymethyl)-4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]butanoic acid;4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;4,4,5,5-tetramethyl-2-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-1,3,2-dioxaborolane?
The InChIKey is VRVCBAKAEOEGCC-GFSDJTRXSA-N. The full InChI is InChI=1S/C27H28O3.C23H20O.C21H25BO2.C8H7BrO.C3H7NO3/c1-19-11-12-21(13-14-25(18-28)27(29)30)17-24(19)16-15-22-9-6-10-26(20(22)2)23-7-4-3-5-8-23;1-17-11-12-19(16-24)15-22(17)14-13-20-9-6-10-23(18(20)2)21-7-4-3-5-8-21;1-16-17(12-9-13-19(16)18-10-7-6-8-11-18)14-15-22-23-20(2,3)21(4,5)24-22;1-6-2-3-7(5-10)4-8(6)9;4-2(1-5)3(6)7/h3-12,15-17,25,28H,13-14,18H2,1-2H3,(H,29,30);3-16H,1-2H3;6-15H,1-5H3;2-5H,1H3;2,5H,1,4H2,(H,6,7)/b16-15+;14-13+;15-14+;;/t25-;;;;2-/m1...1/s1.
What are the key properties of (2R)-2-amino-3-hydroxypropanoic acid;3-bromo-4-methylbenzaldehyde;(2R)-2-(hydroxymethyl)-4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]butanoic acid;4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;4,4,5,5-tetramethyl-2-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-1,3,2-dioxaborolane?
(2R)-2-amino-3-hydroxypropanoic acid;3-bromo-4-methylbenzaldehyde;(2R)-2-(hydroxymethyl)-4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]butanoic acid;4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;4,4,5,5-tetramethyl-2-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-1,3,2-dioxaborolane has a molecular weight of 1337.31 g/mol, XLogP of 17.99, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-hydroxypropanoic acid;3-bromo-4-methylbenzaldehyde;(2R)-2-(hydroxymethyl)-4-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]butanoic acid;4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;4,4,5,5-tetramethyl-2-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 161381885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).