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

C11H22BN3O5 — CID 148952665

IUPAC(3R,5S)-3-amino-1-[(2S)-2-aminopropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
SMILESC[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIInChI=1S/C11H22BN3O5/c1-7(13)9(16)15-5-8(2-3-12(19)20)4-11(14,6-15)10(17)18/h7-8,19-20H,2-6,13-14H2,1H3,(H,17,18)/t7-,8-,11+/m0/s1
InChIKeyPQGFLCPJFFDDGN-DKCNOQQISA-N
MW287.12 g/mol
LogP-2.17
Rot. Bonds5

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

(3R,5S)-3-amino-1-[(2S)-2-aminopropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid (PubChem CID 148952665) has the molecular formula C11H22BN3O5 and a molecular weight of 287.12 g/mol. Its IUPAC name is (3R,5S)-3-amino-1-[(2S)-2-aminopropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-3-amino-1-[(2S)-2-aminopropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
PubChem CID148952665
Molecular FormulaC11H22BN3O5
Molecular Weight287.12 g/mol
Exact Mass287.17
IUPAC Name(3R,5S)-3-amino-1-[(2S)-2-aminopropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
SMILESC[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIInChI=1S/C11H22BN3O5/c1-7(13)9(16)15-5-8(2-3-12(19)20)4-11(14,6-15)10(17)18/h7-8,19-20H,2-6,13-14H2,1H3,(H,17,18)/t7-,8-,11+/m0/s1
InChIKeyPQGFLCPJFFDDGN-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 ≤ 500287.12
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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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-amino-1-[(2S)-2-aminopropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-3-amino-1-[(2S)-2-aminopropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid (CID 148952665) is (3R,5S)-3-amino-1-[(2S)-2-aminopropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-3-amino-1-[(2S)-2-aminopropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-3-amino-1-[(2S)-2-aminopropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid is C[C@H](N)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-aminopropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid?
The InChIKey is PQGFLCPJFFDDGN-DKCNOQQISA-N. The full InChI is InChI=1S/C11H22BN3O5/c1-7(13)9(16)15-5-8(2-3-12(19)20)4-11(14,6-15)10(17)18/h7-8,19-20H,2-6,13-14H2,1H3,(H,17,18)/t7-,8-,11+/m0/s1.
What are the key properties of (3R,5S)-3-amino-1-[(2S)-2-aminopropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid?
(3R,5S)-3-amino-1-[(2S)-2-aminopropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid has a molecular weight of 287.12 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 (3R,5S)-3-amino-1-[(2S)-2-aminopropanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 148952665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).