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

C24H33BN2O7 — CID 59315484

IUPAC[3-methoxy-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid
SMILESCOc1cc(B(O)O)ccc1[C@@H](C)COC(=O)Nc1cccc(CN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H33BN2O7/c1-16(20-11-10-18(25(30)31)13-21(20)32-6)15-33-22(28)26-19-9-7-8-17(12-19)14-27(5)23(29)34-24(2,3)4/h7-13,16,30-31H,14-15H2,1-6H3,(H,26,28)/t16-/m0/s1
InChIKeyZCVTXBGDGPFFPD-INIZCTEOSA-N
MW472.35 g/mol
LogP3.09
Rot. Bonds8

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

[3-methoxy-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid (PubChem CID 59315484) has the molecular formula C24H33BN2O7 and a molecular weight of 472.35 g/mol. Its IUPAC name is [3-methoxy-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-methoxy-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid
PubChem CID59315484
Molecular FormulaC24H33BN2O7
Molecular Weight472.35 g/mol
Exact Mass472.24
IUPAC Name[3-methoxy-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid
SMILESCOc1cc(B(O)O)ccc1[C@@H](C)COC(=O)Nc1cccc(CN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H33BN2O7/c1-16(20-11-10-18(25(30)31)13-21(20)32-6)15-33-22(28)26-19-9-7-8-17(12-19)14-27(5)23(29)34-24(2,3)4/h7-13,16,30-31H,14-15H2,1-6H3,(H,26,28)/t16-/m0/s1
InChIKeyZCVTXBGDGPFFPD-INIZCTEOSA-N
XLogP3.09
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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
[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
methyl 2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoate
CID 107243030
tert-butyl N-methyl-N-[[3-(propan-2-ylamino)phenyl]methyl]carbamate
CID 103892836
tert-butyl N-[[3-(1-methoxypropan-2-ylamino)phenyl]methyl]-N-methylcarbamate
CID 103936292
tert-butyl N-[[3-(2,2-dimethoxyethylamino)phenyl]methyl]-N-methylcarbamate
CID 107242997
tert-butyl N-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
CID 107243019
tert-butyl N-[[3-[[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]methyl]-N-methylcarbamate
CID 55850555
tert-butyl N-[[3-[2-[(4-bromobenzoyl)amino]propanoylamino]phenyl]methyl]-N-methylcarbamate
CID 42959152
tert-butyl N-[[3-[(4-benzamidobenzoyl)amino]phenyl]methyl]-N-methylcarbamate
CID 55647395
CID 89069700
CID 89069700
tert-butyl N-[[3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]phenyl]methyl]-N-methylcarbamate
CID 55647789

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid?
The IUPAC name of [3-methoxy-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid (CID 59315484) is [3-methoxy-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid.
What is the SMILES notation for [3-methoxy-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid?
The canonical SMILES for [3-methoxy-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid is COc1cc(B(O)O)ccc1[C@@H](C)COC(=O)Nc1cccc(CN(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of [3-methoxy-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid?
The InChIKey is ZCVTXBGDGPFFPD-INIZCTEOSA-N. The full InChI is InChI=1S/C24H33BN2O7/c1-16(20-11-10-18(25(30)31)13-21(20)32-6)15-33-22(28)26-19-9-7-8-17(12-19)14-27(5)23(29)34-24(2,3)4/h7-13,16,30-31H,14-15H2,1-6H3,(H,26,28)/t16-/m0/s1.
What are the key properties of [3-methoxy-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid?
[3-methoxy-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid has a molecular weight of 472.35 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid is sourced from PubChem (CID 59315484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).