(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2S)-3-hydroxy-2-(methylamino)propanoyl]pyrrolidine-3-carboxylic acid

C12H24BN3O6 — CID 171358323

IUPAC(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2S)-3-hydroxy-2-(methylamino)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCN[C@@H](CO)C(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C12H24BN3O6/c1-15-9(6-17)10(18)16-5-8(3-2-4-13(21)22)12(14,7-16)11(19)20/h8-9,15,17,21-22H,2-7,14H2,1H3,(H,19,20)/t8-,9-,12-/m0/s1
InChIKeyNPLYCVISSBIUQQ-AUTRQRHGSA-N
MW317.15 g/mol
LogP-2.94
Rot. Bonds8

About (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2S)-3-hydroxy-2-(methylamino)propanoyl]pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2S)-3-hydroxy-2-(methylamino)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 171358323) has the molecular formula C12H24BN3O6 and a molecular weight of 317.15 g/mol. Its IUPAC name is (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2S)-3-hydroxy-2-(methylamino)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2S)-3-hydroxy-2-(methylamino)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID171358323
Molecular FormulaC12H24BN3O6
Molecular Weight317.15 g/mol
Exact Mass317.18
IUPAC Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2S)-3-hydroxy-2-(methylamino)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCN[C@@H](CO)C(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C12H24BN3O6/c1-15-9(6-17)10(18)16-5-8(3-2-4-13(21)22)12(14,7-16)11(19)20/h8-9,15,17,21-22H,2-7,14H2,1H3,(H,19,20)/t8-,9-,12-/m0/s1
InChIKeyNPLYCVISSBIUQQ-AUTRQRHGSA-N
XLogP-2.94
TPSA156.35 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.15
LogP ≤ 5-2.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2S)-3-hydroxy-2-(methylamino)propanoyl]pyrrolidine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2S)-3-hydroxy-2-(methylamino)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2S)-3-hydroxy-2-(methylamino)propanoyl]pyrrolidine-3-carboxylic acid (CID 171358323) is (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2S)-3-hydroxy-2-(methylamino)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2S)-3-hydroxy-2-(methylamino)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2S)-3-hydroxy-2-(methylamino)propanoyl]pyrrolidine-3-carboxylic acid is CN[C@@H](CO)C(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2S)-3-hydroxy-2-(methylamino)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NPLYCVISSBIUQQ-AUTRQRHGSA-N. The full InChI is InChI=1S/C12H24BN3O6/c1-15-9(6-17)10(18)16-5-8(3-2-4-13(21)22)12(14,7-16)11(19)20/h8-9,15,17,21-22H,2-7,14H2,1H3,(H,19,20)/t8-,9-,12-/m0/s1.
What are the key properties of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2S)-3-hydroxy-2-(methylamino)propanoyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2S)-3-hydroxy-2-(methylamino)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 317.15 g/mol, XLogP of -2.94, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(2S)-3-hydroxy-2-(methylamino)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 171358323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).