(2S,3R,5S)-3-amino-1-(2-aminoacetyl)-5-(2-boronoethyl)-2-methylpiperidine-3-carboxylic acid

C11H22BN3O5 — CID 162656048

IUPAC(2S,3R,5S)-3-amino-1-(2-aminoacetyl)-5-(2-boronoethyl)-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1N(C(=O)CN)C[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChIInChI=1S/C11H22BN3O5/c1-7-11(14,10(17)18)4-8(2-3-12(19)20)6-15(7)9(16)5-13/h7-8,19-20H,2-6,13-14H2,1H3,(H,17,18)/t7-,8-,11+/m0/s1
InChIKeyRGWSJMIMCTVGPJ-DKCNOQQISA-N
MW287.13 g/mol
LogP-2.17
Rot. Bonds5

About (2S,3R,5S)-3-amino-1-(2-aminoacetyl)-5-(2-boronoethyl)-2-methylpiperidine-3-carboxylic acid

(2S,3R,5S)-3-amino-1-(2-aminoacetyl)-5-(2-boronoethyl)-2-methylpiperidine-3-carboxylic acid (PubChem CID 162656048) has the molecular formula C11H22BN3O5 and a molecular weight of 287.13 g/mol. Its IUPAC name is (2S,3R,5S)-3-amino-1-(2-aminoacetyl)-5-(2-boronoethyl)-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,5S)-3-amino-1-(2-aminoacetyl)-5-(2-boronoethyl)-2-methylpiperidine-3-carboxylic acid
PubChem CID162656048
Molecular FormulaC11H22BN3O5
Molecular Weight287.13 g/mol
Exact Mass287.17
IUPAC Name(2S,3R,5S)-3-amino-1-(2-aminoacetyl)-5-(2-boronoethyl)-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1N(C(=O)CN)C[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChIInChI=1S/C11H22BN3O5/c1-7-11(14,10(17)18)4-8(2-3-12(19)20)6-15(7)9(16)5-13/h7-8,19-20H,2-6,13-14H2,1H3,(H,17,18)/t7-,8-,11+/m0/s1
InChIKeyRGWSJMIMCTVGPJ-DKCNOQQISA-N
XLogP-2.17
TPSA150.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.13
LogP ≤ 5-2.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,5S)-3-amino-1-[(2S)-2-aminopropanoyl]-5-(2-boronoethyl)-2-methylpiperidine-3-carboxylic acid
CID 148484605
(3R,5S)-3-amino-5-(2-boronoethyl)piperidine-3-carboxylic acid
CID 141723863
(3R,5S)-3-amino-5-(2-boronoethyl)-1-[(2S)-2,6-diaminohexanoyl]piperidine-3-carboxylic acid
CID 146723579
Arginase inhibitor 7
CID 147109377
(3R,5S)-3-amino-1-[(2S)-2-amino-4-methylpentanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
CID 147256047
2-[(3S,5R)-5-amino-1-[(2S)-2-aminopropanoyl]-5-methoxycarbonylpiperidin-3-yl]ethylboronic acid
CID 147665050
(3R,5S)-3-amino-1-[(2S)-2-amino-3-carboxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
CID 147988206
(3R,5S)-3-amino-1-(2-aminoacetyl)-5-(2-boronoethyl)piperidine-3-carboxylic acid
CID 148409450
(3R,5S)-3-amino-1-[(2S)-2-amino-3-hydroxypropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
CID 148568500
(3R,5S)-3-amino-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
CID 148578100
(3R,5S)-3-amino-1-[(2S)-2-aminopropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
CID 148952665
(3R,5S)-3-amino-1-[(2S)-2-amino-3-methylbutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
CID 149424236

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-3-amino-1-(2-aminoacetyl)-5-(2-boronoethyl)-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3R,5S)-3-amino-1-(2-aminoacetyl)-5-(2-boronoethyl)-2-methylpiperidine-3-carboxylic acid (CID 162656048) is (2S,3R,5S)-3-amino-1-(2-aminoacetyl)-5-(2-boronoethyl)-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R,5S)-3-amino-1-(2-aminoacetyl)-5-(2-boronoethyl)-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3R,5S)-3-amino-1-(2-aminoacetyl)-5-(2-boronoethyl)-2-methylpiperidine-3-carboxylic acid is C[C@@H]1N(C(=O)CN)C[C@@H](CCB(O)O)C[C@]1(N)C(=O)O.
What is the InChIKey of (2S,3R,5S)-3-amino-1-(2-aminoacetyl)-5-(2-boronoethyl)-2-methylpiperidine-3-carboxylic acid?
The InChIKey is RGWSJMIMCTVGPJ-DKCNOQQISA-N. The full InChI is InChI=1S/C11H22BN3O5/c1-7-11(14,10(17)18)4-8(2-3-12(19)20)6-15(7)9(16)5-13/h7-8,19-20H,2-6,13-14H2,1H3,(H,17,18)/t7-,8-,11+/m0/s1.
What are the key properties of (2S,3R,5S)-3-amino-1-(2-aminoacetyl)-5-(2-boronoethyl)-2-methylpiperidine-3-carboxylic acid?
(2S,3R,5S)-3-amino-1-(2-aminoacetyl)-5-(2-boronoethyl)-2-methylpiperidine-3-carboxylic acid has a molecular weight of 287.13 g/mol, XLogP of -2.17, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-3-amino-1-(2-aminoacetyl)-5-(2-boronoethyl)-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 162656048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).