(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

C25H46B2N6O14 — CID 161098779

IUPAC(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
SMILESN[C@@H](CC(=O)O)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1.N[C@@H](CCC(=O)O)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIInChI=1S/C13H24BN3O7.C12H22BN3O7/c15-9(1-2-10(18)19)11(20)17-6-8(3-4-14(23)24)5-13(16,7-17)12(21)22;14-8(3-9(17)18)10(19)16-5-7(1-2-13(22)23)4-12(15,6-16)11(20)21/h8-9,23-24H,1-7,15-16H2,(H,18,19)(H,21,22);7-8,22-23H,1-6,14-15H2,(H,17,18)(H,20,21)/t8-,9-,13+;7-,8-,12+/m00/s1
InChIKeyUIDNYPYXQXXNPA-ARZVDTOOSA-N
MW676.30 g/mol
LogP-5.05
Rot. Bonds15

About (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

(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 (PubChem CID 161098779) has the molecular formula C25H46B2N6O14 and a molecular weight of 676.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161098779
Molecular FormulaC25H46B2N6O14
Molecular Weight676.30 g/mol
Exact Mass676.33
IUPAC Name(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
SMILESN[C@@H](CC(=O)O)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1.N[C@@H](CCC(=O)O)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIInChI=1S/C13H24BN3O7.C12H22BN3O7/c15-9(1-2-10(18)19)11(20)17-6-8(3-4-14(23)24)5-13(16,7-17)12(21)22;14-8(3-9(17)18)10(19)16-5-7(1-2-13(22)23)4-12(15,6-16)11(20)21/h8-9,23-24H,1-7,15-16H2,(H,18,19)(H,21,22);7-8,22-23H,1-6,14-15H2,(H,17,18)(H,20,21)/t8-,9-,13+;7-,8-,12+/m00/s1
InChIKeyUIDNYPYXQXXNPA-ARZVDTOOSA-N
XLogP-5.05
TPSA374.82 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.30
LogP ≤ 5-5.05
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@@H](CC(=O)O)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1.N[C@@H](CCC(=O)O)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-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?
The InChIKey is UIDNYPYXQXXNPA-ARZVDTOOSA-N. The full InChI is InChI=1S/C13H24BN3O7.C12H22BN3O7/c15-9(1-2-10(18)19)11(20)17-6-8(3-4-14(23)24)5-13(16,7-17)12(21)22;14-8(3-9(17)18)10(19)16-5-7(1-2-13(22)23)4-12(15,6-16)11(20)21/h8-9,23-24H,1-7,15-16H2,(H,18,19)(H,21,22);7-8,22-23H,1-6,14-15H2,(H,17,18)(H,20,21)/t8-,9-,13+;7-,8-,12+/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 676.30 g/mol, XLogP of -5.05, 15 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161098779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).