(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

C22H40BN3O10 — CID 148652150

IUPAC(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
SMILESC[C@@H](O)[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/C22H40BN3O10/c1-13(27)15(24-18(31)35-20(2,3)4)16(28)26-11-14(8-9-23(33)34)10-22(12-26,17(29)30)25-19(32)36-21(5,6)7/h13-15,27,33-34H,8-12H2,1-7H3,(H,24,31)(H,25,32)(H,29,30)/t13-,14+,15+,22-/m1/s1
InChIKeyNMCRLCXIWSIEFI-CQHMPISHSA-N
MW517.39 g/mol
LogP0.32
Rot. Bonds8

About (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

(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 (PubChem CID 148652150) has the molecular formula C22H40BN3O10 and a molecular weight of 517.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID148652150
Molecular FormulaC22H40BN3O10
Molecular Weight517.39 g/mol
Exact Mass517.28
IUPAC Name(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
SMILESC[C@@H](O)[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/C22H40BN3O10/c1-13(27)15(24-18(31)35-20(2,3)4)16(28)26-11-14(8-9-23(33)34)10-22(12-26,17(29)30)25-19(32)36-21(5,6)7/h13-15,27,33-34H,8-12H2,1-7H3,(H,24,31)(H,25,32)(H,29,30)/t13-,14+,15+,22-/m1/s1
InChIKeyNMCRLCXIWSIEFI-CQHMPISHSA-N
XLogP0.32
TPSA194.96 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.39
LogP ≤ 50.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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-[(2S)-1-(1-formyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 89298415
tert-butyl N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67774386
tert-butyl N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 167207271
(3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride
CID 153436763
tert-butyl N-[(2S)-1-(3-hydroxy-3-methylazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67774387
ethyl 3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 134311846
3-(2-hydroxypropylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 132594000
1-(cyclopent-3-ene-1-carbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319674

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](O)[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)-1-[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid?
The InChIKey is NMCRLCXIWSIEFI-CQHMPISHSA-N. The full InChI is InChI=1S/C22H40BN3O10/c1-13(27)15(24-18(31)35-20(2,3)4)16(28)26-11-14(8-9-23(33)34)10-22(12-26,17(29)30)25-19(32)36-21(5,6)7/h13-15,27,33-34H,8-12H2,1-7H3,(H,24,31)(H,25,32)(H,29,30)/t13-,14+,15+,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 517.39 g/mol, XLogP of 0.32, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 148652150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).