3-amino-4-(2-boronopyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid;[1-(2-aminobutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-aminopentanoyl)pyrrolidin-2-yl]boronic acid

C37H76B4N8O14 — CID 157167343

About 3-amino-4-(2-boronopyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid;[1-(2-aminobutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-aminopentanoyl)pyrrolidin-2-yl]boronic acid

3-amino-4-(2-boronopyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid;[1-(2-aminobutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-aminopentanoyl)pyrrolidin-2-yl]boronic acid (PubChem CID 157167343) has the molecular formula C37H76B4N8O14 and a molecular weight of 900.30 g/mol. Its IUPAC name is 3-amino-4-(2-boronopyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid;[1-(2-aminobutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-aminopentanoyl)pyrrolidin-2-yl]boronic acid.

Molecular Properties

• Compound Name: 3-amino-4-(2-boronopyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid;[1-(2-aminobutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-aminopentanoyl)pyrrolidin-2-yl]boronic acid
• PubChem CID: 157167343
• Molecular Formula: C37H76B4N8O14
• Molecular Weight: 900.30 g/mol
• Exact Mass: 900.59
• IUPAC Name: 3-amino-4-(2-boronopyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid;[1-(2-aminobutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-aminopentanoyl)pyrrolidin-2-yl]boronic acid
• SMILES: CC(C)(C(=O)O)C(N)C(=O)N1CCCC1B(O)O.CC(C)(C)C(N)C(=O)N1CCCC1B(O)O.CCC(N)C(=O)N1CCCC1B(O)O.CCCC(N)C(=O)N1CCCC1B(O)O
• InChI: InChI=1S/C10H19BN2O5.C10H21BN2O3.C9H19BN2O3.C8H17BN2O3/c1-10(2,9(15)16)7(12)8(14)13-5-3-4-6(13)11(17)18;1-10(2,3)8(12)9(14)13-6-4-5-7(13)11(15)16;1-2-4-7(11)9(13)12-6-3-5-8(12)10(14)15;1-2-6(10)8(12)11-5-3-4-7(11)9(13)14/h6-7,17-18H,3-5,12H2,1-2H3,(H,15,16);7-8,15-16H,4-6,12H2,1-3H3;7-8,14-15H,2-6,11H2,1H3;6-7,13-14H,2-5,10H2,1H3
• InChIKey: ANBKNWQOHJECHJ-UHFFFAOYSA-N
• XLogP: -4.37
• TPSA: 384.46 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.30
LogP ≤ 5	-4.37
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-boronopyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid;[1-(2-aminobutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-aminopentanoyl)pyrrolidin-2-yl]boronic acid?

The IUPAC name of 3-amino-4-(2-boronopyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid;[1-(2-aminobutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-aminopentanoyl)pyrrolidin-2-yl]boronic acid (CID 157167343) is 3-amino-4-(2-boronopyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid;[1-(2-aminobutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-aminopentanoyl)pyrrolidin-2-yl]boronic acid.

What is the SMILES notation for 3-amino-4-(2-boronopyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid;[1-(2-aminobutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-aminopentanoyl)pyrrolidin-2-yl]boronic acid?

The canonical SMILES for 3-amino-4-(2-boronopyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid;[1-(2-aminobutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-aminopentanoyl)pyrrolidin-2-yl]boronic acid is CC(C)(C(=O)O)C(N)C(=O)N1CCCC1B(O)O.CC(C)(C)C(N)C(=O)N1CCCC1B(O)O.CCC(N)C(=O)N1CCCC1B(O)O.CCCC(N)C(=O)N1CCCC1B(O)O.

What is the InChIKey of 3-amino-4-(2-boronopyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid;[1-(2-aminobutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-aminopentanoyl)pyrrolidin-2-yl]boronic acid?

The InChIKey is ANBKNWQOHJECHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BN2O5.C10H21BN2O3.C9H19BN2O3.C8H17BN2O3/c1-10(2,9(15)16)7(12)8(14)13-5-3-4-6(13)11(17)18;1-10(2,3)8(12)9(14)13-6-4-5-7(13)11(15)16;1-2-4-7(11)9(13)12-6-3-5-8(12)10(14)15;1-2-6(10)8(12)11-5-3-4-7(11)9(13)14/h6-7,17-18H,3-5,12H2,1-2H3,(H,15,16);7-8,15-16H,4-6,12H2,1-3H3;7-8,14-15H,2-6,11H2,1H3;6-7,13-14H,2-5,10H2,1H3.

What are the key properties of 3-amino-4-(2-boronopyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid;[1-(2-aminobutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-aminopentanoyl)pyrrolidin-2-yl]boronic acid?

3-amino-4-(2-boronopyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid;[1-(2-aminobutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-aminopentanoyl)pyrrolidin-2-yl]boronic acid has a molecular weight of 900.30 g/mol, XLogP of -4.37, 13 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-(2-boronopyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid;[1-(2-aminobutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-2-yl]boronic acid;[1-(2-aminopentanoyl)pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 157167343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).