(3R,4S)-3-amino-1-[[(2S)-2-amino-2-carboxyethyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C15H25BF6N4O12S — CID 167690683

About (3R,4S)-3-amino-1-[[(2S)-2-amino-2-carboxyethyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

(3R,4S)-3-amino-1-[[(2S)-2-amino-2-carboxyethyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 167690683) has the molecular formula C15H25BF6N4O12S and a molecular weight of 610.25 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[[(2S)-2-amino-2-carboxyethyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3R,4S)-3-amino-1-[[(2S)-2-amino-2-carboxyethyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 167690683
• Molecular Formula: C15H25BF6N4O12S
• Molecular Weight: 610.25 g/mol
• Exact Mass: 610.12
• IUPAC Name: (3R,4S)-3-amino-1-[[(2S)-2-amino-2-carboxyethyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: N[C@@H](CNS(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C11H23BN4O8S.2C2HF3O2/c13-8(9(17)18)4-15-25(23,24)16-5-7(2-1-3-12(21)22)11(14,6-16)10(19)20;2*3-2(4,5)1(6)7/h7-8,15,21-22H,1-6,13-14H2,(H,17,18)(H,19,20);2*(H,6,7)/t7-,8-,11-;;/m0../s1
• InChIKey: QREUNCLRCKQPTQ-DVVKEHQFSA-N
• XLogP: -2.53
• TPSA: 291.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.25
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4S)-3-amino-1-[[(2S)-2-amino-2-carboxyethyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 167690683) is (3R,4S)-3-amino-1-[[(2S)-2-amino-2-carboxyethyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for (3R,4S)-3-amino-1-[[(2S)-2-amino-2-carboxyethyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is N[C@@H](CNS(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is QREUNCLRCKQPTQ-DVVKEHQFSA-N. The full InChI is InChI=1S/C11H23BN4O8S.2C2HF3O2/c13-8(9(17)18)4-15-25(23,24)16-5-7(2-1-3-12(21)22)11(14,6-16)10(19)20;2*3-2(4,5)1(6)7/h7-8,15,21-22H,1-6,13-14H2,(H,17,18)(H,19,20);2*(H,6,7)/t7-,8-,11-;;/m0../s1.

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

(3R,4S)-3-amino-1-[[(2S)-2-amino-2-carboxyethyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 610.25 g/mol, XLogP of -2.53, 10 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-amino-1-[[(2S)-2-amino-2-carboxyethyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 167690683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).