ethylboronic acid;(3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid

C24H46BN3O9 — CID 153347431

IUPACethylboronic acid;(3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid
SMILESCCB(O)O.CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](C)C[C@](NC(=O)OC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C22H39N3O7.C2H7BO2/c1-9-10-15(23-18(29)31-20(3,4)5)16(26)25-12-14(2)11-22(13-25,17(27)28)24-19(30)32-21(6,7)8;1-2-3(4)5/h14-15H,9-13H2,1-8H3,(H,23,29)(H,24,30)(H,27,28);4-5H,2H2,1H3/t14-,15-,22+;/m0./s1
InChIKeyREPDUYCRWHEMMK-MVDPTCTFSA-N
MW531.46 g/mol
LogP2.38
Rot. Bonds7

About ethylboronic acid;(3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid

ethylboronic acid;(3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid (PubChem CID 153347431) has the molecular formula C24H46BN3O9 and a molecular weight of 531.46 g/mol. Its IUPAC name is ethylboronic acid;(3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Nameethylboronic acid;(3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid
PubChem CID153347431
Molecular FormulaC24H46BN3O9
Molecular Weight531.46 g/mol
Exact Mass531.33
IUPAC Nameethylboronic acid;(3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid
SMILESCCB(O)O.CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](C)C[C@](NC(=O)OC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C22H39N3O7.C2H7BO2/c1-9-10-15(23-18(29)31-20(3,4)5)16(26)25-12-14(2)11-22(13-25,17(27)28)24-19(30)32-21(6,7)8;1-2-3(4)5/h14-15H,9-13H2,1-8H3,(H,23,29)(H,24,30)(H,27,28);4-5H,2H2,1H3/t14-,15-,22+;/m0./s1
InChIKeyREPDUYCRWHEMMK-MVDPTCTFSA-N
XLogP2.38
TPSA174.73 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.46
LogP ≤ 52.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethylboronic acid;(3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

3-(((Tert-butoxy)carbonyl)amino)piperidine-3-carboxylic acid
CID 44828667
1-(2-{[(Tert-butoxy)carbonyl]amino}propanoyl)piperidine-3-carboxylic acid
CID 137704378
(2R)-4-methyl-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 124357565
1-Boc-3-Boc-amino-3-piperidinecarboxylic acid
CID 24729643
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid
CID 51922329
Boc-N(Me)Ala-Val-DL-aMePro-OH
CID 59415574
Boc-DL-N(Me)Ala-DL-Val-DL-aMePro-OH
CID 68761909
3-Methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylic acid
CID 122604946
(2R)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;methyl (3R)-piperidine-3-carboxylate
CID 123185062
Boc-Val-Orn(isobutyryl)(isobutyryl)-OH
CID 132024092
(3R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperidine-3-carboxylic acid
CID 139554798
(3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid
CID 139554809

Frequently Asked Questions

What is the IUPAC name of ethylboronic acid;(3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid?
The IUPAC name of ethylboronic acid;(3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid (CID 153347431) is ethylboronic acid;(3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for ethylboronic acid;(3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for ethylboronic acid;(3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid is CCB(O)O.CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](C)C[C@](NC(=O)OC(C)(C)C)(C(=O)O)C1.
What is the InChIKey of ethylboronic acid;(3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid?
The InChIKey is REPDUYCRWHEMMK-MVDPTCTFSA-N. The full InChI is InChI=1S/C22H39N3O7.C2H7BO2/c1-9-10-15(23-18(29)31-20(3,4)5)16(26)25-12-14(2)11-22(13-25,17(27)28)24-19(30)32-21(6,7)8;1-2-3(4)5/h14-15H,9-13H2,1-8H3,(H,23,29)(H,24,30)(H,27,28);4-5H,2H2,1H3/t14-,15-,22+;/m0./s1.
What are the key properties of ethylboronic acid;(3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid?
ethylboronic acid;(3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid has a molecular weight of 531.46 g/mol, XLogP of 2.38, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethylboronic acid;(3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 153347431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).