acetic acid;(3R,4S)-3-amino-1-(4-amino-3-oxobutanimidoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C16H31BN4O9 — CID 167659147

About acetic acid;(3R,4S)-3-amino-1-(4-amino-3-oxobutanimidoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

acetic acid;(3R,4S)-3-amino-1-(4-amino-3-oxobutanimidoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 167659147) has the molecular formula C16H31BN4O9 and a molecular weight of 434.26 g/mol. Its IUPAC name is acetic acid;(3R,4S)-3-amino-1-(4-amino-3-oxobutanimidoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: acetic acid;(3R,4S)-3-amino-1-(4-amino-3-oxobutanimidoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 167659147
• Molecular Formula: C16H31BN4O9
• Molecular Weight: 434.26 g/mol
• Exact Mass: 434.22
• IUPAC Name: acetic acid;(3R,4S)-3-amino-1-(4-amino-3-oxobutanimidoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• SMILES: CC(=O)O.CC(=O)O.[H]/N=C(\CC(=O)CN)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
• InChI: InChI=1S/C12H23BN4O5.2C2H4O2/c14-5-9(18)4-10(15)17-6-8(2-1-3-13(21)22)12(16,7-17)11(19)20;2*1-2(3)4/h8,15,21-22H,1-7,14,16H2,(H,19,20);2*1H3,(H,3,4)/b15-10+;;/t8-,12-;;/m0../s1
• InChIKey: MBDFEZHVOBITLA-UYXHHYJQSA-N
• XLogP: -1.97
• TPSA: 248.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.26
LogP ≤ 5	-1.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;(3R,4S)-3-amino-1-(4-amino-3-oxobutanimidoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of acetic acid;(3R,4S)-3-amino-1-(4-amino-3-oxobutanimidoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 167659147) is acetic acid;(3R,4S)-3-amino-1-(4-amino-3-oxobutanimidoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for acetic acid;(3R,4S)-3-amino-1-(4-amino-3-oxobutanimidoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for acetic acid;(3R,4S)-3-amino-1-(4-amino-3-oxobutanimidoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is CC(=O)O.CC(=O)O.[H]/N=C(\CC(=O)CN)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.

What is the InChIKey of acetic acid;(3R,4S)-3-amino-1-(4-amino-3-oxobutanimidoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The InChIKey is MBDFEZHVOBITLA-UYXHHYJQSA-N. The full InChI is InChI=1S/C12H23BN4O5.2C2H4O2/c14-5-9(18)4-10(15)17-6-8(2-1-3-13(21)22)12(16,7-17)11(19)20;2*1-2(3)4/h8,15,21-22H,1-7,14,16H2,(H,19,20);2*1H3,(H,3,4)/b15-10+;;/t8-,12-;;/m0../s1.

What are the key properties of acetic acid;(3R,4S)-3-amino-1-(4-amino-3-oxobutanimidoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

acetic acid;(3R,4S)-3-amino-1-(4-amino-3-oxobutanimidoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 434.26 g/mol, XLogP of -1.97, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(3R,4S)-3-amino-1-(4-amino-3-oxobutanimidoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167659147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).