[3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]phenyl]boronic acid

C22H36BNO6 — CID 174097249

IUPAC[3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]phenyl]boronic acid
SMILESCN(CCCC(Cc1cccc(B(O)O)c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H36BNO6/c1-21(2,3)29-19(25)17(14-16-10-8-12-18(15-16)23(27)28)11-9-13-24(7)20(26)30-22(4,5)6/h8,10,12,15,17,27-28H,9,11,13-14H2,1-7H3
InChIKeyABQSTZSZMJTOTF-UHFFFAOYSA-N
MW421.34 g/mol
LogP2.51
Rot. Bonds8

About [3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]phenyl]boronic acid

[3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]phenyl]boronic acid (PubChem CID 174097249) has the molecular formula C22H36BNO6 and a molecular weight of 421.34 g/mol. Its IUPAC name is [3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]phenyl]boronic acid
PubChem CID174097249
Molecular FormulaC22H36BNO6
Molecular Weight421.34 g/mol
Exact Mass421.26
IUPAC Name[3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]phenyl]boronic acid
SMILESCN(CCCC(Cc1cccc(B(O)O)c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H36BNO6/c1-21(2,3)29-19(25)17(14-16-10-8-12-18(15-16)23(27)28)11-9-13-24(7)20(26)30-22(4,5)6/h8,10,12,15,17,27-28H,9,11,13-14H2,1-7H3
InChIKeyABQSTZSZMJTOTF-UHFFFAOYSA-N
XLogP2.51
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[[3-(aminomethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 155381078
[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid
CID 58343957
2-[[3-(2-fluoro-3-methoxyphenyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 170083563
[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]boronic acid
CID 68505553
(2S)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 25417717
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 90122937
tert-butyl 3-[(2S)-3-[3-[3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]-5-(trifluoromethyl)anilino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 170083357
(2R)-2-[(3-bromophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 25417710
tert-butyl N-methyl-N-(4-methyl-5-oxo-5-phenylpentyl)carbamate
CID 143215309
5-[(2-methylpropan-2-yl)oxy]-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxopentanoic acid
CID 134523933
tert-butyl N-(4-hydroxypentyl)-N-methylcarbamate
CID 23122203
tert-butyl N-methyl-N-[4-(2-sulfanylphenyl)butyl]carbamate
CID 91391747

Frequently Asked Questions

What is the IUPAC name of [3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]phenyl]boronic acid?
The IUPAC name of [3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]phenyl]boronic acid (CID 174097249) is [3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]phenyl]boronic acid.
What is the SMILES notation for [3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]phenyl]boronic acid?
The canonical SMILES for [3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]phenyl]boronic acid is CN(CCCC(Cc1cccc(B(O)O)c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of [3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]phenyl]boronic acid?
The InChIKey is ABQSTZSZMJTOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36BNO6/c1-21(2,3)29-19(25)17(14-16-10-8-12-18(15-16)23(27)28)11-9-13-24(7)20(26)30-22(4,5)6/h8,10,12,15,17,27-28H,9,11,13-14H2,1-7H3.
What are the key properties of [3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]phenyl]boronic acid?
[3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]phenyl]boronic acid has a molecular weight of 421.34 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]phenyl]boronic acid is sourced from PubChem (CID 174097249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).