[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]phenoxy]boronic acid

C20H28BN3O7S — CID 153409448

IUPAC[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]phenoxy]boronic acid
SMILESCC(C)(C)OC(=O)NCc1sc(NC(=O)OC(C)(C)C)nc1-c1cccc(OB(O)O)c1
InChIInChI=1S/C20H28BN3O7S/c1-19(2,3)29-17(25)22-11-14-15(12-8-7-9-13(10-12)31-21(27)28)23-16(32-14)24-18(26)30-20(4,5)6/h7-10,27-28H,11H2,1-6H3,(H,22,25)(H,23,24,26)
InChIKeyZFZFNJOJFMYRKN-UHFFFAOYSA-N
MW465.34 g/mol
LogP3.53
Rot. Bonds6

About [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]phenoxy]boronic acid

[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]phenoxy]boronic acid (PubChem CID 153409448) has the molecular formula C20H28BN3O7S and a molecular weight of 465.34 g/mol. Its IUPAC name is [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]phenoxy]boronic acid.

Molecular Properties

Compound Name[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]phenoxy]boronic acid
PubChem CID153409448
Molecular FormulaC20H28BN3O7S
Molecular Weight465.34 g/mol
Exact Mass465.17
IUPAC Name[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]phenoxy]boronic acid
SMILESCC(C)(C)OC(=O)NCc1sc(NC(=O)OC(C)(C)C)nc1-c1cccc(OB(O)O)c1
InChIInChI=1S/C20H28BN3O7S/c1-19(2,3)29-17(25)22-11-14-15(12-8-7-9-13(10-12)31-21(27)28)23-16(32-14)24-18(26)30-20(4,5)6/h7-10,27-28H,11H2,1-6H3,(H,22,25)(H,23,24,26)
InChIKeyZFZFNJOJFMYRKN-UHFFFAOYSA-N
XLogP3.53
TPSA139.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]phenoxy]boronic acid with MolForge

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Related Compounds

[6-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyboronic acid
CID 66909060
tert-butyl N-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]carbamate
CID 68817763
tert-butyl N-[4-(furan-2-yl)-5-(5-methoxypyridine-2-carbonyl)-1,3-thiazol-2-yl]carbamate
CID 23144098
tert-butyl N-[(6-methyl-2-pyridinyl)methyl]carbamate
CID 63788697
[7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]boronic acid
CID 170991937
tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate
CID 131092103
tert-butyl N-[5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 21050819
tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]ethyl]carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 167681643
tert-butyl N-[[3-(2-hydroxyethoxy)phenyl]methyl]carbamate
CID 167192366
tert-butyl N-[3-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]amino]-2-methyl-3-oxopropyl]carbamate
CID 155271868
[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylaminomethyl)-1,3-benzothiazol-4-yl]boronic acid
CID 175637953
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]phenoxy]boronic acid?
The IUPAC name of [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]phenoxy]boronic acid (CID 153409448) is [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]phenoxy]boronic acid.
What is the SMILES notation for [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]phenoxy]boronic acid?
The canonical SMILES for [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]phenoxy]boronic acid is CC(C)(C)OC(=O)NCc1sc(NC(=O)OC(C)(C)C)nc1-c1cccc(OB(O)O)c1.
What is the InChIKey of [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]phenoxy]boronic acid?
The InChIKey is ZFZFNJOJFMYRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BN3O7S/c1-19(2,3)29-17(25)22-11-14-15(12-8-7-9-13(10-12)31-21(27)28)23-16(32-14)24-18(26)30-20(4,5)6/h7-10,27-28H,11H2,1-6H3,(H,22,25)(H,23,24,26).
What are the key properties of [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]phenoxy]boronic acid?
[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]phenoxy]boronic acid has a molecular weight of 465.34 g/mol, XLogP of 3.53, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]phenoxy]boronic acid is sourced from PubChem (CID 153409448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).