[4-[2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]ethyl]phenyl]boronic acid

C28H40BNO6 — CID 134880144

IUPAC[4-[2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]ethyl]phenyl]boronic acid
SMILESCC(C)[C@@H](C(=O)NCCc1ccc(B(O)O)cc1)[C@H](CCCc1ccc(O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H40BNO6/c1-19(2)25(26(32)30-18-17-21-9-13-22(14-10-21)29(34)35)24(27(33)36-28(3,4)5)8-6-7-20-11-15-23(31)16-12-20/h9-16,19,24-25,31,34-35H,6-8,17-18H2,1-5H3,(H,30,32)/t24-,25+/m0/s1
InChIKeyVVFNSQFSADYENA-LOSJGSFVSA-N
MW497.44 g/mol
LogP2.98
Rot. Bonds12

About [4-[2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]ethyl]phenyl]boronic acid

[4-[2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]ethyl]phenyl]boronic acid (PubChem CID 134880144) has the molecular formula C28H40BNO6 and a molecular weight of 497.44 g/mol. Its IUPAC name is [4-[2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]ethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]ethyl]phenyl]boronic acid
PubChem CID134880144
Molecular FormulaC28H40BNO6
Molecular Weight497.44 g/mol
Exact Mass497.29
IUPAC Name[4-[2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]ethyl]phenyl]boronic acid
SMILESCC(C)[C@@H](C(=O)NCCc1ccc(B(O)O)cc1)[C@H](CCCc1ccc(O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H40BNO6/c1-19(2)25(26(32)30-18-17-21-9-13-22(14-10-21)29(34)35)24(27(33)36-28(3,4)5)8-6-7-20-11-15-23(31)16-12-20/h9-16,19,24-25,31,34-35H,6-8,17-18H2,1-5H3,(H,30,32)/t24-,25+/m0/s1
InChIKeyVVFNSQFSADYENA-LOSJGSFVSA-N
XLogP2.98
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.44
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]ethyl]phenyl]boronic acid with MolForge

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Related Compounds

[5-[(2S)-2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]-3-methoxy-3-oxopropyl]-2-methoxyphenyl]boronic acid
CID 134880145
(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-2-propan-2-ylhexanoic acid
CID 20658003
N-[2-(4-hydroxyphenyl)ethyl]-2,3-dimethylbutanamide
CID 20759703
(2R)-2-amino-N-[2-(4-hydroxyphenyl)ethyl]-3-methylbutanamide
CID 79013339
[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid
CID 58343957
methyl (2S)-5-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 164717567
[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]boronic acid
CID 66581864
tert-butyl N-[2-formyl-4-(4-hydroxyphenyl)butyl]carbamate
CID 84730927
N-[2-(4-hydroxyphenyl)ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112602898
[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid
CID 70646200
tert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate
CID 134834483
tert-butyl (3R,4R)-3,4-bis[2-(4-hydroxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 154961403

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]ethyl]phenyl]boronic acid?
The IUPAC name of [4-[2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]ethyl]phenyl]boronic acid (CID 134880144) is [4-[2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]ethyl]phenyl]boronic acid.
What is the SMILES notation for [4-[2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]ethyl]phenyl]boronic acid?
The canonical SMILES for [4-[2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]ethyl]phenyl]boronic acid is CC(C)[C@@H](C(=O)NCCc1ccc(B(O)O)cc1)[C@H](CCCc1ccc(O)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of [4-[2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]ethyl]phenyl]boronic acid?
The InChIKey is VVFNSQFSADYENA-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H40BNO6/c1-19(2)25(26(32)30-18-17-21-9-13-22(14-10-21)29(34)35)24(27(33)36-28(3,4)5)8-6-7-20-11-15-23(31)16-12-20/h9-16,19,24-25,31,34-35H,6-8,17-18H2,1-5H3,(H,30,32)/t24-,25+/m0/s1.
What are the key properties of [4-[2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]ethyl]phenyl]boronic acid?
[4-[2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]ethyl]phenyl]boronic acid has a molecular weight of 497.44 g/mol, XLogP of 2.98, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[(2R,3S)-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propan-2-ylhexanoyl]amino]ethyl]phenyl]boronic acid is sourced from PubChem (CID 134880144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).