(3R,5S)-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-3-carboxylic acid

C21H38BN3O9 — CID 147616610

IUPAC(3R,5S)-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-3-carboxylic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](CCB(O)O)C[C@](NC(=O)OC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C21H38BN3O9/c1-13(23-17(29)33-19(2,3)4)15(26)25-11-14(8-9-22(31)32)10-21(12-25,16(27)28)24-18(30)34-20(5,6)7/h13-14,31-32H,8-12H2,1-7H3,(H,23,29)(H,24,30)(H,27,28)/t13-,14-,21+/m0/s1
InChIKeyGDAZBMOWTQLMCZ-DGCWBMGLSA-N
MW487.36 g/mol
LogP0.96
Rot. Bonds7

About (3R,5S)-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-3-carboxylic acid

(3R,5S)-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-3-carboxylic acid (PubChem CID 147616610) has the molecular formula C21H38BN3O9 and a molecular weight of 487.36 g/mol. Its IUPAC name is (3R,5S)-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-3-carboxylic acid
PubChem CID147616610
Molecular FormulaC21H38BN3O9
Molecular Weight487.36 g/mol
Exact Mass487.27
IUPAC Name(3R,5S)-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-3-carboxylic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](CCB(O)O)C[C@](NC(=O)OC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C21H38BN3O9/c1-13(23-17(29)33-19(2,3)4)15(26)25-11-14(8-9-22(31)32)10-21(12-25,16(27)28)24-18(30)34-20(5,6)7/h13-14,31-32H,8-12H2,1-7H3,(H,23,29)(H,24,30)(H,27,28)/t13-,14-,21+/m0/s1
InChIKeyGDAZBMOWTQLMCZ-DGCWBMGLSA-N
XLogP0.96
TPSA174.73 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S)-5-(2-boronoethyl)-1-[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid
CID 148652150
(3R,5S)-1-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid
CID 153436760
1-(2-methoxypropanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319620
1-(2-methylpentanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319277
tert-butyl N-[1-(3-azabicyclo[3.2.0]heptan-3-yl)-1-oxopropan-2-yl]carbamate
CID 175191269
(3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride
CID 153436763
tert-butyl N-[(2R)-1-(3-fluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 71279861
tert-butyl N-[1-(azepan-1-yl)-1-oxopropan-2-yl]carbamate
CID 24689322
ethyl 3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 134311846
1-(cyclopent-3-ene-1-carbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319674
(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 164549385
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid
CID 98172538

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-3-carboxylic acid (CID 147616610) is (3R,5S)-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-3-carboxylic acid is C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](CCB(O)O)C[C@](NC(=O)OC(C)(C)C)(C(=O)O)C1.
What is the InChIKey of (3R,5S)-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-3-carboxylic acid?
The InChIKey is GDAZBMOWTQLMCZ-DGCWBMGLSA-N. The full InChI is InChI=1S/C21H38BN3O9/c1-13(23-17(29)33-19(2,3)4)15(26)25-11-14(8-9-22(31)32)10-21(12-25,16(27)28)24-18(30)34-20(5,6)7/h13-14,31-32H,8-12H2,1-7H3,(H,23,29)(H,24,30)(H,27,28)/t13-,14-,21+/m0/s1.
What are the key properties of (3R,5S)-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-3-carboxylic acid?
(3R,5S)-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-3-carboxylic acid has a molecular weight of 487.36 g/mol, XLogP of 0.96, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(2-boronoethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 147616610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).