(3R,4S)-3-amino-1-(2-aminoethylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C10H23BN4O6S — CID 155627371

IUPAC(3R,4S)-3-amino-1-(2-aminoethylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNCCNS(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C10H23BN4O6S/c12-4-5-14-22(20,21)15-6-8(2-1-3-11(18)19)10(13,7-15)9(16)17/h8,14,18-19H,1-7,12-13H2,(H,16,17)/t8-,10-/m0/s1
InChIKeyUPENKSHEALUCNG-WPRPVWTQSA-N
MW338.20 g/mol
LogP-3.25
Rot. Bonds9

About (3R,4S)-3-amino-1-(2-aminoethylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-(2-aminoethylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 155627371) has the molecular formula C10H23BN4O6S and a molecular weight of 338.20 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-(2-aminoethylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-(2-aminoethylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID155627371
Molecular FormulaC10H23BN4O6S
Molecular Weight338.20 g/mol
Exact Mass338.14
IUPAC Name(3R,4S)-3-amino-1-(2-aminoethylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNCCNS(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C10H23BN4O6S/c12-4-5-14-22(20,21)15-6-8(2-1-3-11(18)19)10(13,7-15)9(16)17/h8,14,18-19H,1-7,12-13H2,(H,16,17)/t8-,10-/m0/s1
InChIKeyUPENKSHEALUCNG-WPRPVWTQSA-N
XLogP-3.25
TPSA179.21 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.20
LogP ≤ 5-3.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-1-(2-aminoethylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-(2-aminoethylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 155627371) is (3R,4S)-3-amino-1-(2-aminoethylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-1-(2-aminoethylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-1-(2-aminoethylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is NCCNS(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-3-amino-1-(2-aminoethylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UPENKSHEALUCNG-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H23BN4O6S/c12-4-5-14-22(20,21)15-6-8(2-1-3-11(18)19)10(13,7-15)9(16)17/h8,14,18-19H,1-7,12-13H2,(H,16,17)/t8-,10-/m0/s1.
What are the key properties of (3R,4S)-3-amino-1-(2-aminoethylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-(2-aminoethylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 338.20 g/mol, XLogP of -3.25, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-1-(2-aminoethylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155627371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).