[(1R)-1-[[3-(3-methoxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid

C21H33BN2O7 — CID 53317750

IUPAC[(1R)-1-[[3-(3-methoxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCOc1cccc(C(CC(=O)N[C@@H](CC(C)C)B(O)O)NC(=O)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H33BN2O7/c1-13(2)10-17(22(28)29)24-18(25)12-16(14-8-7-9-15(11-14)30-6)23-19(26)20(27)31-21(3,4)5/h7-9,11,13,16-17,28-29H,10,12H2,1-6H3,(H,23,26)(H,24,25)/t16?,17-/m0/s1
InChIKeyFJQZSNCLPLNYJP-DJNXLDHESA-N
MW436.31 g/mol
LogP1.13
Rot. Bonds9

About [(1R)-1-[[3-(3-methoxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[3-(3-methoxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 53317750) has the molecular formula C21H33BN2O7 and a molecular weight of 436.31 g/mol. Its IUPAC name is [(1R)-1-[[3-(3-methoxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[3-(3-methoxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID53317750
Molecular FormulaC21H33BN2O7
Molecular Weight436.31 g/mol
Exact Mass436.24
IUPAC Name[(1R)-1-[[3-(3-methoxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCOc1cccc(C(CC(=O)N[C@@H](CC(C)C)B(O)O)NC(=O)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H33BN2O7/c1-13(2)10-17(22(28)29)24-18(25)12-16(14-8-7-9-15(11-14)30-6)23-19(26)20(27)31-21(3,4)5/h7-9,11,13,16-17,28-29H,10,12H2,1-6H3,(H,23,26)(H,24,25)/t16?,17-/m0/s1
InChIKeyFJQZSNCLPLNYJP-DJNXLDHESA-N
XLogP1.13
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[[3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutyl]boronic acid
CID 75306545
methyl (3R)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 72737084
(3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010245
tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216
[1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]-2-phenylethyl]boronic acid
CID 75307528
tert-butyl N-[(2S)-1-hydroxy-1-(3-methoxyphenyl)propan-2-yl]carbamate
CID 70799961
3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid
CID 112508887
[2-(4-fluorophenyl)-1-[[3-(3-methoxyphenyl)-3-(pyridine-3-carbonylamino)propanoyl]amino]ethyl]boronic acid
CID 75306415
[1-[[3-benzamido-3-(4-fluorophenyl)propanoyl]amino]-3-methylbutyl]boronic acid
CID 75307019
tert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate
CID 54039799
[1-hydroxy-1-(3-methoxyphenyl)-4,4-dimethylpentan-3-yl]carbamic acid
CID 69108132
3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoic acid
CID 81373766

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[3-(3-methoxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[3-(3-methoxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid (CID 53317750) is [(1R)-1-[[3-(3-methoxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[3-(3-methoxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[3-(3-methoxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid is COc1cccc(C(CC(=O)N[C@@H](CC(C)C)B(O)O)NC(=O)C(=O)OC(C)(C)C)c1.
What is the InChIKey of [(1R)-1-[[3-(3-methoxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is FJQZSNCLPLNYJP-DJNXLDHESA-N. The full InChI is InChI=1S/C21H33BN2O7/c1-13(2)10-17(22(28)29)24-18(25)12-16(14-8-7-9-15(11-14)30-6)23-19(26)20(27)31-21(3,4)5/h7-9,11,13,16-17,28-29H,10,12H2,1-6H3,(H,23,26)(H,24,25)/t16?,17-/m0/s1.
What are the key properties of [(1R)-1-[[3-(3-methoxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[3-(3-methoxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 436.31 g/mol, XLogP of 1.13, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[3-(3-methoxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 53317750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).