(3S)-4-amino-3-hydroxybutanoic acid;bis(1-bromo-3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylbenzene);(3R)-7-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;1-[4-(2,2-diethoxyethoxy)phenyl]-3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylbenzene;2-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-[2-methyl-3-[2-methyl-3-[4-(2-oxoethoxy)phenyl]phenyl]phenyl]phenoxy]acetaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C186H231B3Br2N2O36 — CID 159759387

About (3S)-4-amino-3-hydroxybutanoic acid;bis(1-bromo-3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylbenzene);(3R)-7-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;1-[4-(2,2-diethoxyethoxy)phenyl]-3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylbenzene;2-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-[2-methyl-3-[2-methyl-3-[4-(2-oxoethoxy)phenyl]phenyl]phenyl]phenoxy]acetaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

(3S)-4-amino-3-hydroxybutanoic acid;bis(1-bromo-3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylbenzene);(3R)-7-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;1-[4-(2,2-diethoxyethoxy)phenyl]-3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylbenzene;2-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-[2-methyl-3-[2-methyl-3-[4-(2-oxoethoxy)phenyl]phenyl]phenyl]phenoxy]acetaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159759387) has the molecular formula C186H231B3Br2N2O36 and a molecular weight of 3263.12 g/mol. Its IUPAC name is (3S)-4-amino-3-hydroxybutanoic acid;bis(1-bromo-3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylbenzene);(3R)-7-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;1-[4-(2,2-diethoxyethoxy)phenyl]-3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylbenzene;2-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-[2-methyl-3-[2-methyl-3-[4-(2-oxoethoxy)phenyl]phenyl]phenyl]phenoxy]acetaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: (3S)-4-amino-3-hydroxybutanoic acid;bis(1-bromo-3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylbenzene);(3R)-7-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;1-[4-(2,2-diethoxyethoxy)phenyl]-3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylbenzene;2-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-[2-methyl-3-[2-methyl-3-[4-(2-oxoethoxy)phenyl]phenyl]phenyl]phenoxy]acetaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159759387
• Molecular Formula: C186H231B3Br2N2O36
• Molecular Weight: 3263.12 g/mol
• Exact Mass: 3259.50
• IUPAC Name: (3S)-4-amino-3-hydroxybutanoic acid;bis(1-bromo-3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylbenzene);(3R)-7-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;1-[4-(2,2-diethoxyethoxy)phenyl]-3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylbenzene;2-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-[2-methyl-3-[2-methyl-3-[4-(2-oxoethoxy)phenyl]phenyl]phenyl]phenoxy]acetaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(COc1ccc(-c2cccc(-c3cccc(-c4ccc(OCC(OCC)OCC)cc4)c3C)c2C)cc1)OCC.CCOC(COc1ccc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2C)cc1)OCC.CCOC(COc1ccc(-c2cccc(Br)c2C)cc1)OCC.CCOC(COc1ccc(-c2cccc(Br)c2C)cc1)OCC.Cc1c(-c2ccc(OCC=O)cc2)cccc1-c1cccc(-c2ccc(OCC=O)cc2)c1C.Cc1c(-c2ccc(OCCCC[C@@H](O)CC(=O)O)cc2)cccc1-c1cccc(-c2ccc(OCCNC[C@@H](O)CC(=O)O)cc2)c1C.NC[C@@H](O)CC(=O)O
• InChI: InChI=1S/C39H45NO8.C38H46O6.C30H26O4.C25H35BO5.2C19H23BrO3.C12H24B2O4.C4H9NO3/c1-26-34(28-12-16-32(17-13-28)47-21-4-3-7-30(41)23-38(43)44)8-5-10-36(26)37-11-6-9-35(27(37)2)29-14-18-33(19-15-29)48-22-20-40-25-31(42)24-39(45)46;1-7-39-37(40-8-2)25-43-31-21-17-29(18-22-31)33-13-11-15-35(27(33)5)36-16-12-14-34(28(36)6)30-19-23-32(24-20-30)44-26-38(41-9-3)42-10-4;1-21-27(23-9-13-25(14-10-23)33-19-17-31)5-3-7-29(21)30-8-4-6-28(22(30)2)24-11-15-26(16-12-24)34-20-18-32;1-8-27-23(28-9-2)17-29-20-15-13-19(14-16-20)21-11-10-12-22(18(21)3)26-30-24(4,5)25(6,7)31-26;2*1-4-21-19(22-5-2)13-23-16-11-9-15(10-12-16)17-7-6-8-18(20)14(17)3;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;5-2-3(6)1-4(7)8/h5-6,8-19,30-31,40-42H,3-4,7,20-25H2,1-2H3,(H,43,44)(H,45,46);11-24,37-38H,7-10,25-26H2,1-6H3;3-18H,19-20H2,1-2H3;10-16,23H,8-9,17H2,1-7H3;2*6-12,19H,4-5,13H2,1-3H3;1-8H3;3,6H,1-2,5H2,(H,7,8)/t30-,31+;;;;;;;3-/m1......0/s1
• InChIKey: NERJDMXFTLXUAC-GOOSPIGDSA-N
• XLogP: 37.99
• TPSA: 475.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 74
• Heavy Atoms: 229
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3263.12
LogP ≤ 5	37.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-hydroxybutanoic acid;bis(1-bromo-3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylbenzene);(3R)-7-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;1-[4-(2,2-diethoxyethoxy)phenyl]-3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylbenzene;2-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-[2-methyl-3-[2-methyl-3-[4-(2-oxoethoxy)phenyl]phenyl]phenyl]phenoxy]acetaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of (3S)-4-amino-3-hydroxybutanoic acid;bis(1-bromo-3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylbenzene);(3R)-7-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;1-[4-(2,2-diethoxyethoxy)phenyl]-3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylbenzene;2-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-[2-methyl-3-[2-methyl-3-[4-(2-oxoethoxy)phenyl]phenyl]phenyl]phenoxy]acetaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159759387) is (3S)-4-amino-3-hydroxybutanoic acid;bis(1-bromo-3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylbenzene);(3R)-7-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;1-[4-(2,2-diethoxyethoxy)phenyl]-3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylbenzene;2-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-[2-methyl-3-[2-methyl-3-[4-(2-oxoethoxy)phenyl]phenyl]phenyl]phenoxy]acetaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for (3S)-4-amino-3-hydroxybutanoic acid;bis(1-bromo-3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylbenzene);(3R)-7-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;1-[4-(2,2-diethoxyethoxy)phenyl]-3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylbenzene;2-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-[2-methyl-3-[2-methyl-3-[4-(2-oxoethoxy)phenyl]phenyl]phenyl]phenoxy]acetaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for (3S)-4-amino-3-hydroxybutanoic acid;bis(1-bromo-3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylbenzene);(3R)-7-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;1-[4-(2,2-diethoxyethoxy)phenyl]-3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylbenzene;2-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-[2-methyl-3-[2-methyl-3-[4-(2-oxoethoxy)phenyl]phenyl]phenyl]phenoxy]acetaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(COc1ccc(-c2cccc(-c3cccc(-c4ccc(OCC(OCC)OCC)cc4)c3C)c2C)cc1)OCC.CCOC(COc1ccc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2C)cc1)OCC.CCOC(COc1ccc(-c2cccc(Br)c2C)cc1)OCC.CCOC(COc1ccc(-c2cccc(Br)c2C)cc1)OCC.Cc1c(-c2ccc(OCC=O)cc2)cccc1-c1cccc(-c2ccc(OCC=O)cc2)c1C.Cc1c(-c2ccc(OCCCC[C@@H](O)CC(=O)O)cc2)cccc1-c1cccc(-c2ccc(OCCNC[C@@H](O)CC(=O)O)cc2)c1C.NC[C@@H](O)CC(=O)O.

What is the InChIKey of (3S)-4-amino-3-hydroxybutanoic acid;bis(1-bromo-3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylbenzene);(3R)-7-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;1-[4-(2,2-diethoxyethoxy)phenyl]-3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylbenzene;2-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-[2-methyl-3-[2-methyl-3-[4-(2-oxoethoxy)phenyl]phenyl]phenyl]phenoxy]acetaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is NERJDMXFTLXUAC-GOOSPIGDSA-N. The full InChI is InChI=1S/C39H45NO8.C38H46O6.C30H26O4.C25H35BO5.2C19H23BrO3.C12H24B2O4.C4H9NO3/c1-26-34(28-12-16-32(17-13-28)47-21-4-3-7-30(41)23-38(43)44)8-5-10-36(26)37-11-6-9-35(27(37)2)29-14-18-33(19-15-29)48-22-20-40-25-31(42)24-39(45)46;1-7-39-37(40-8-2)25-43-31-21-17-29(18-22-31)33-13-11-15-35(27(33)5)36-16-12-14-34(28(36)6)30-19-23-32(24-20-30)44-26-38(41-9-3)42-10-4;1-21-27(23-9-13-25(14-10-23)33-19-17-31)5-3-7-29(21)30-8-4-6-28(22(30)2)24-11-15-26(16-12-24)34-20-18-32;1-8-27-23(28-9-2)17-29-20-15-13-19(14-16-20)21-11-10-12-22(18(21)3)26-30-24(4,5)25(6,7)31-26;2*1-4-21-19(22-5-2)13-23-16-11-9-15(10-12-16)17-7-6-8-18(20)14(17)3;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;5-2-3(6)1-4(7)8/h5-6,8-19,30-31,40-42H,3-4,7,20-25H2,1-2H3,(H,43,44)(H,45,46);11-24,37-38H,7-10,25-26H2,1-6H3;3-18H,19-20H2,1-2H3;10-16,23H,8-9,17H2,1-7H3;2*6-12,19H,4-5,13H2,1-3H3;1-8H3;3,6H,1-2,5H2,(H,7,8)/t30-,31+;;;;;;;3-/m1......0/s1.

What are the key properties of (3S)-4-amino-3-hydroxybutanoic acid;bis(1-bromo-3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylbenzene);(3R)-7-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;1-[4-(2,2-diethoxyethoxy)phenyl]-3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylbenzene;2-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-[2-methyl-3-[2-methyl-3-[4-(2-oxoethoxy)phenyl]phenyl]phenyl]phenoxy]acetaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

(3S)-4-amino-3-hydroxybutanoic acid;bis(1-bromo-3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylbenzene);(3R)-7-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;1-[4-(2,2-diethoxyethoxy)phenyl]-3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylbenzene;2-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-[2-methyl-3-[2-methyl-3-[4-(2-oxoethoxy)phenyl]phenyl]phenyl]phenoxy]acetaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 3263.12 g/mol, XLogP of 37.99, 74 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-amino-3-hydroxybutanoic acid;bis(1-bromo-3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylbenzene);(3R)-7-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;1-[4-(2,2-diethoxyethoxy)phenyl]-3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylbenzene;2-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-[2-methyl-3-[2-methyl-3-[4-(2-oxoethoxy)phenyl]phenyl]phenyl]phenoxy]acetaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159759387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).