[4-[(2R)-1-[[4-fluoro-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]-3-methylphenyl]boronic acid

C24H32BFN2O6 — CID 59315037

IUPAC[4-[(2R)-1-[[4-fluoro-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]-3-methylphenyl]boronic acid
SMILESCc1cc(B(O)O)ccc1[C@@H](C)COC(=O)Nc1ccc(F)c(CN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H32BFN2O6/c1-15-11-18(25(31)32)7-9-20(15)16(2)14-33-22(29)27-19-8-10-21(26)17(12-19)13-28(6)23(30)34-24(3,4)5/h7-12,16,31-32H,13-14H2,1-6H3,(H,27,29)/t16-/m0/s1
InChIKeyFVMFLZQQAQWQSX-INIZCTEOSA-N
MW474.34 g/mol
LogP3.53
Rot. Bonds7

About [4-[(2R)-1-[[4-fluoro-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]-3-methylphenyl]boronic acid

[4-[(2R)-1-[[4-fluoro-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]-3-methylphenyl]boronic acid (PubChem CID 59315037) has the molecular formula C24H32BFN2O6 and a molecular weight of 474.34 g/mol. Its IUPAC name is [4-[(2R)-1-[[4-fluoro-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]-3-methylphenyl]boronic acid.

Molecular Properties

Compound Name[4-[(2R)-1-[[4-fluoro-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]-3-methylphenyl]boronic acid
PubChem CID59315037
Molecular FormulaC24H32BFN2O6
Molecular Weight474.34 g/mol
Exact Mass474.23
IUPAC Name[4-[(2R)-1-[[4-fluoro-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]-3-methylphenyl]boronic acid
SMILESCc1cc(B(O)O)ccc1[C@@H](C)COC(=O)Nc1ccc(F)c(CN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H32BFN2O6/c1-15-11-18(25(31)32)7-9-20(15)16(2)14-33-22(29)27-19-8-10-21(26)17(12-19)13-28(6)23(30)34-24(3,4)5/h7-12,16,31-32H,13-14H2,1-6H3,(H,27,29)/t16-/m0/s1
InChIKeyFVMFLZQQAQWQSX-INIZCTEOSA-N
XLogP3.53
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.34
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(2R)-1-[[4-fluoro-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]-3-methylphenyl]boronic acid with MolForge

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Related Compounds

[3-chloro-4-[(2R)-1-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid
CID 59315292
[3-methoxy-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid
CID 59315484
[3-ethyl-4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfinylphenyl]carbamoyloxy]ethyl]phenyl]boronic acid
CID 70813745
methyl 2-[3-methyl-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetate
CID 59315193
[3-fluoro-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid
CID 70851199
[4-[(E)-4-[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]-4-oxobut-1-enyl]-3,5-dimethylphenyl]boronic acid
CID 70292469
tert-butyl N-[[5-(carbamothioylamino)-2-fluorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22981230
tert-butyl N-[[5-[[[(2R)-2-(4-bromo-2-methylphenyl)propyl]-methylcarbamoyl]amino]-2-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-N-methylcarbamate
CID 70289454
4-fluoro-3-[2-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]-4-[2-(2-methylphenyl)propoxycarbonylamino]phenyl]benzoic acid
CID 143711529
tert-butyl N-[[5-[2-(4-bromophenyl)ethoxycarbonylamino]-2-methylsulfinylphenyl]methyl]-N-methylcarbamate
CID 143499448
cyclopropanol;ethanol;2-[4-[(2R)-1-[[4-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
CID 143711551
[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-fluorophenyl]boronic acid
CID 67513443

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-1-[[4-fluoro-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]-3-methylphenyl]boronic acid?
The IUPAC name of [4-[(2R)-1-[[4-fluoro-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]-3-methylphenyl]boronic acid (CID 59315037) is [4-[(2R)-1-[[4-fluoro-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]-3-methylphenyl]boronic acid.
What is the SMILES notation for [4-[(2R)-1-[[4-fluoro-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]-3-methylphenyl]boronic acid?
The canonical SMILES for [4-[(2R)-1-[[4-fluoro-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]-3-methylphenyl]boronic acid is Cc1cc(B(O)O)ccc1[C@@H](C)COC(=O)Nc1ccc(F)c(CN(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of [4-[(2R)-1-[[4-fluoro-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]-3-methylphenyl]boronic acid?
The InChIKey is FVMFLZQQAQWQSX-INIZCTEOSA-N. The full InChI is InChI=1S/C24H32BFN2O6/c1-15-11-18(25(31)32)7-9-20(15)16(2)14-33-22(29)27-19-8-10-21(26)17(12-19)13-28(6)23(30)34-24(3,4)5/h7-12,16,31-32H,13-14H2,1-6H3,(H,27,29)/t16-/m0/s1.
What are the key properties of [4-[(2R)-1-[[4-fluoro-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]-3-methylphenyl]boronic acid?
[4-[(2R)-1-[[4-fluoro-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]-3-methylphenyl]boronic acid has a molecular weight of 474.34 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-1-[[4-fluoro-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]-3-methylphenyl]boronic acid is sourced from PubChem (CID 59315037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).