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

C11H24BCl2N3O5S — CID 153436763

IUPAC(3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride
SMILESCl.Cl.N[C@@H](CS)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIInChI=1S/C11H22BN3O5S.2ClH/c13-8(5-21)9(16)15-4-7(1-2-12(19)20)3-11(14,6-15)10(17)18;;/h7-8,19-21H,1-6,13-14H2,(H,17,18);2*1H/t7-,8-,11+;;/m0../s1
InChIKeyNZBNPQPCLJYKQV-AVTLXFHMSA-N
MW392.11 g/mol
LogP-1.42
Rot. Bonds6

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

(3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride (PubChem CID 153436763) has the molecular formula C11H24BCl2N3O5S and a molecular weight of 392.11 g/mol. Its IUPAC name is (3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name(3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride
PubChem CID153436763
Molecular FormulaC11H24BCl2N3O5S
Molecular Weight392.11 g/mol
Exact Mass391.09
IUPAC Name(3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride
SMILESCl.Cl.N[C@@H](CS)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIInChI=1S/C11H22BN3O5S.2ClH/c13-8(5-21)9(16)15-4-7(1-2-12(19)20)3-11(14,6-15)10(17)18;;/h7-8,19-21H,1-6,13-14H2,(H,17,18);2*1H/t7-,8-,11+;;/m0../s1
InChIKeyNZBNPQPCLJYKQV-AVTLXFHMSA-N
XLogP-1.42
TPSA150.11 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.11
LogP ≤ 5-1.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,5S)-3-amino-1-[(2S)-2-amino-3-hydroxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
CID 148568500
(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
[(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
1,2-diamino-5-(2-boronoethyl)cyclohexane-1-carboxylic acid;ethane
CID 145395382

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride?
The IUPAC name of (3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride (CID 153436763) is (3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride.
What is the SMILES notation for (3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride?
The canonical SMILES for (3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride is Cl.Cl.N[C@@H](CS)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-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride?
The InChIKey is NZBNPQPCLJYKQV-AVTLXFHMSA-N. The full InChI is InChI=1S/C11H22BN3O5S.2ClH/c13-8(5-21)9(16)15-4-7(1-2-12(19)20)3-11(14,6-15)10(17)18;;/h7-8,19-21H,1-6,13-14H2,(H,17,18);2*1H/t7-,8-,11+;;/m0../s1.
What are the key properties of (3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride?
(3R,5S)-3-amino-1-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride has a molecular weight of 392.11 g/mol, XLogP of -1.42, 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-[(2R)-2-amino-3-sulfanylpropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 153436763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).