(3R,5S)-3-amino-1-[(2S)-2-amino-3-hydroxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid

C11H22BN3O6 — CID 148568500

IUPAC(3R,5S)-3-amino-1-[(2S)-2-amino-3-hydroxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
SMILESN[C@@H](CO)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIInChI=1S/C11H22BN3O6/c13-8(5-16)9(17)15-4-7(1-2-12(20)21)3-11(14,6-15)10(18)19/h7-8,16,20-21H,1-6,13-14H2,(H,18,19)/t7-,8-,11+/m0/s1
InChIKeyMWKKSCAJOSODDD-DKCNOQQISA-N
MW303.12 g/mol
LogP-3.20
Rot. Bonds6

About (3R,5S)-3-amino-1-[(2S)-2-amino-3-hydroxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid

(3R,5S)-3-amino-1-[(2S)-2-amino-3-hydroxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid (PubChem CID 148568500) has the molecular formula C11H22BN3O6 and a molecular weight of 303.12 g/mol. Its IUPAC name is (3R,5S)-3-amino-1-[(2S)-2-amino-3-hydroxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-3-amino-1-[(2S)-2-amino-3-hydroxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
PubChem CID148568500
Molecular FormulaC11H22BN3O6
Molecular Weight303.12 g/mol
Exact Mass303.16
IUPAC Name(3R,5S)-3-amino-1-[(2S)-2-amino-3-hydroxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
SMILESN[C@@H](CO)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIInChI=1S/C11H22BN3O6/c13-8(5-16)9(17)15-4-7(1-2-12(20)21)3-11(14,6-15)10(18)19/h7-8,16,20-21H,1-6,13-14H2,(H,18,19)/t7-,8-,11+/m0/s1
InChIKeyMWKKSCAJOSODDD-DKCNOQQISA-N
XLogP-3.20
TPSA170.34 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.12
LogP ≤ 5-3.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride
CID 153436763
(3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,4-diamino-4-oxobutanoyl]piperidine-3-carboxylic acid;dihydrochloride
CID 153436736
(3R,5S)-3-amino-1-[(2S)-2-amino-4-carboxybutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;(3R,5S)-3-amino-1-[(2S)-2-amino-3-carboxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
CID 161098779
3-amino-5-(2-boronoethyl)-1-methylpiperidine-3-carboxylic acid;dihydrochloride
CID 162327453
(5R)-1-amino-3-(aminomethyl)-5-(2-boronoethyl)cyclohexane-1-carboxylic acid
CID 145395412
(3R)-3-amino-4-(3-boronopropyl)-1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-3-carboxylic acid
CID 174011888
(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
1-amino-3-(hydroxymethyl)cyclobutane-1-carboxylic acid;hydrochloride
CID 105439814
(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2S)-3-hydroxy-2-(methylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 171358323
[(3S)-3-amino-1-[(3S)-3-amino-2-oxobutyl]-5-(2-boronoethyl)piperidin-3-yl]sulfanylformic acid
CID 174008999
(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
3-[(4R)-4-amino-1-[(2S)-2,6-diaminohexanoyl]-4-(dihydroxymethyl)pyrrolidin-3-yl]propylboronic acid
CID 142349396

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-amino-1-[(2S)-2-amino-3-hydroxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-3-amino-1-[(2S)-2-amino-3-hydroxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid (CID 148568500) is (3R,5S)-3-amino-1-[(2S)-2-amino-3-hydroxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-3-amino-1-[(2S)-2-amino-3-hydroxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-3-amino-1-[(2S)-2-amino-3-hydroxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid is N[C@@H](CO)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1.
What is the InChIKey of (3R,5S)-3-amino-1-[(2S)-2-amino-3-hydroxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid?
The InChIKey is MWKKSCAJOSODDD-DKCNOQQISA-N. The full InChI is InChI=1S/C11H22BN3O6/c13-8(5-16)9(17)15-4-7(1-2-12(20)21)3-11(14,6-15)10(18)19/h7-8,16,20-21H,1-6,13-14H2,(H,18,19)/t7-,8-,11+/m0/s1.
What are the key properties of (3R,5S)-3-amino-1-[(2S)-2-amino-3-hydroxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid?
(3R,5S)-3-amino-1-[(2S)-2-amino-3-hydroxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid has a molecular weight of 303.12 g/mol, XLogP of -3.20, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-amino-1-[(2S)-2-amino-3-hydroxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 148568500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).