[(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid

C19H28BNO5 — CID 58361596

IUPAC[(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid
SMILESCC(C)(C)OC(=O)CC1(C(=O)N[C@@H](Cc2ccccc2)B(O)O)CCC1
InChIInChI=1S/C19H28BNO5/c1-18(2,3)26-16(22)13-19(10-7-11-19)17(23)21-15(20(24)25)12-14-8-5-4-6-9-14/h4-6,8-9,15,24-25H,7,10-13H2,1-3H3,(H,21,23)/t15-/m0/s1
InChIKeyVBAYGZQHDVKHCX-HNNXBMFYSA-N
MW361.25 g/mol
LogP1.63
Rot. Bonds7

About [(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid

[(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid (PubChem CID 58361596) has the molecular formula C19H28BNO5 and a molecular weight of 361.25 g/mol. Its IUPAC name is [(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid
PubChem CID58361596
Molecular FormulaC19H28BNO5
Molecular Weight361.25 g/mol
Exact Mass361.21
IUPAC Name[(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid
SMILESCC(C)(C)OC(=O)CC1(C(=O)N[C@@H](Cc2ccccc2)B(O)O)CCC1
InChIInChI=1S/C19H28BNO5/c1-18(2,3)26-16(22)13-19(10-7-11-19)17(23)21-15(20(24)25)12-14-8-5-4-6-9-14/h4-6,8-9,15,24-25H,7,10-13H2,1-3H3,(H,21,23)/t15-/m0/s1
InChIKeyVBAYGZQHDVKHCX-HNNXBMFYSA-N
XLogP1.63
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate
CID 58560493
1-ethyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]cyclopentane-1-carboxamide
CID 102677400
(2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid
CID 10708863
tert-butyl 4-oxo-4-(1-phenylpropan-2-ylamino)butanoate
CID 106707409
tert-butyl 2-[(2-amino-3-phenylpropyl)amino]acetate
CID 143401846
tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate
CID 122600516
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[(1-aminocyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]butanedioate
CID 160525484
tert-butyl N-[(1S)-2-phenyl-1-(propan-2-ylcarbamoylamino)ethyl]carbamate
CID 177483489
tert-butyl 4-[(1-amino-2-phenylethyl)amino]-4-oxobutanoate
CID 174616268
[(1R)-2-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid
CID 155517666

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid?
The IUPAC name of [(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid (CID 58361596) is [(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid is CC(C)(C)OC(=O)CC1(C(=O)N[C@@H](Cc2ccccc2)B(O)O)CCC1.
What is the InChIKey of [(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid?
The InChIKey is VBAYGZQHDVKHCX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28BNO5/c1-18(2,3)26-16(22)13-19(10-7-11-19)17(23)21-15(20(24)25)12-14-8-5-4-6-9-14/h4-6,8-9,15,24-25H,7,10-13H2,1-3H3,(H,21,23)/t15-/m0/s1.
What are the key properties of [(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid?
[(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid has a molecular weight of 361.25 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 58361596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).