(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-phenylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C17H27BN4O8S — CID 164837859

About (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-phenylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-phenylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 164837859) has the molecular formula C17H27BN4O8S and a molecular weight of 458.30 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-phenylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-phenylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 164837859
• Molecular Formula: C17H27BN4O8S
• Molecular Weight: 458.30 g/mol
• Exact Mass: 458.16
• IUPAC Name: (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-phenylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
• SMILES: NC(CN(c1ccccc1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C(=O)O
• InChI: InChI=1S/C17H27BN4O8S/c19-14(15(23)24)10-22(13-6-2-1-3-7-13)31(29,30)21-9-12(5-4-8-18(27)28)17(20,11-21)16(25)26/h1-3,6-7,12,14,27-28H,4-5,8-11,19-20H2,(H,23,24)(H,25,26)/t12-,14?,17-/m0/s1
• InChIKey: UMMSQANYUFBEPG-XTIDWKMFSA-N
• XLogP: -1.88
• TPSA: 207.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.30
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-[(2-amino-2-carboxyethyl)-phenylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-phenylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 164837859) is (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-phenylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-phenylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is NC(CN(c1ccccc1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1)C(=O)O.

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

The InChIKey is UMMSQANYUFBEPG-XTIDWKMFSA-N. The full InChI is InChI=1S/C17H27BN4O8S/c19-14(15(23)24)10-22(13-6-2-1-3-7-13)31(29,30)21-9-12(5-4-8-18(27)28)17(20,11-21)16(25)26/h1-3,6-7,12,14,27-28H,4-5,8-11,19-20H2,(H,23,24)(H,25,26)/t12-,14?,17-/m0/s1.

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

(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-phenylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 458.30 g/mol, XLogP of -1.88, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-phenylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164837859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).