(3S,4R)-3-amino-1-[(3-amino-2,3-dimethylbutan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C14H31BN4O6S — CID 175775109

About (3S,4R)-3-amino-1-[(3-amino-2,3-dimethylbutan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3S,4R)-3-amino-1-[(3-amino-2,3-dimethylbutan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 175775109) has the molecular formula C14H31BN4O6S and a molecular weight of 394.30 g/mol. Its IUPAC name is (3S,4R)-3-amino-1-[(3-amino-2,3-dimethylbutan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R)-3-amino-1-[(3-amino-2,3-dimethylbutan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 175775109
• Molecular Formula: C14H31BN4O6S
• Molecular Weight: 394.30 g/mol
• Exact Mass: 394.21
• IUPAC Name: (3S,4R)-3-amino-1-[(3-amino-2,3-dimethylbutan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• SMILES: CC(C)(N)C(C)(C)NS(=O)(=O)N1C[C@@H](CCCB(O)O)[C@@](N)(C(=O)O)C1
• InChI: InChI=1S/C14H31BN4O6S/c1-12(2,16)13(3,4)18-26(24,25)19-8-10(6-5-7-15(22)23)14(17,9-19)11(20)21/h10,18,22-23H,5-9,16-17H2,1-4H3,(H,20,21)/t10-,14-/m1/s1
• InChIKey: UREOZXHHWMWAHS-QMTHXVAHSA-N
• XLogP: -1.70
• TPSA: 179.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.30
LogP ≤ 5	-1.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-1-[(3-amino-2,3-dimethylbutan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S,4R)-3-amino-1-[(3-amino-2,3-dimethylbutan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 175775109) is (3S,4R)-3-amino-1-[(3-amino-2,3-dimethylbutan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S,4R)-3-amino-1-[(3-amino-2,3-dimethylbutan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,4R)-3-amino-1-[(3-amino-2,3-dimethylbutan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is CC(C)(N)C(C)(C)NS(=O)(=O)N1C[C@@H](CCCB(O)O)[C@@](N)(C(=O)O)C1.

What is the InChIKey of (3S,4R)-3-amino-1-[(3-amino-2,3-dimethylbutan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The InChIKey is UREOZXHHWMWAHS-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H31BN4O6S/c1-12(2,16)13(3,4)18-26(24,25)19-8-10(6-5-7-15(22)23)14(17,9-19)11(20)21/h10,18,22-23H,5-9,16-17H2,1-4H3,(H,20,21)/t10-,14-/m1/s1.

What are the key properties of (3S,4R)-3-amino-1-[(3-amino-2,3-dimethylbutan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

(3S,4R)-3-amino-1-[(3-amino-2,3-dimethylbutan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 394.30 g/mol, XLogP of -1.70, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-amino-1-[(3-amino-2,3-dimethylbutan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 175775109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).