(3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(dimethylamino)ethyl-methylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C15H30BF3N4O8S — CID 175775110

IUPAC(3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(dimethylamino)ethyl-methylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN(C)S(=O)(=O)N1C[C@@H](CCCB(O)O)[C@@](N)(C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H29BN4O6S.C2HF3O2/c1-16(2)7-8-17(3)25(23,24)18-9-11(5-4-6-14(21)22)13(15,10-18)12(19)20;3-2(4,5)1(6)7/h11,21-22H,4-10,15H2,1-3H3,(H,19,20);(H,6,7)/t11-,13-;/m1./s1
InChIKeyNAVLMIIAKODYJR-LOCPCMAASA-N
MW494.30 g/mol
LogP-1.68
Rot. Bonds10

About (3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(dimethylamino)ethyl-methylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

(3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(dimethylamino)ethyl-methylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 175775110) has the molecular formula C15H30BF3N4O8S and a molecular weight of 494.30 g/mol. Its IUPAC name is (3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(dimethylamino)ethyl-methylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(dimethylamino)ethyl-methylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID175775110
Molecular FormulaC15H30BF3N4O8S
Molecular Weight494.30 g/mol
Exact Mass494.18
IUPAC Name(3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(dimethylamino)ethyl-methylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN(C)S(=O)(=O)N1C[C@@H](CCCB(O)O)[C@@](N)(C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H29BN4O6S.C2HF3O2/c1-16(2)7-8-17(3)25(23,24)18-9-11(5-4-6-14(21)22)13(15,10-18)12(19)20;3-2(4,5)1(6)7/h11,21-22H,4-10,15H2,1-3H3,(H,19,20);(H,6,7)/t11-,13-;/m1./s1
InChIKeyNAVLMIIAKODYJR-LOCPCMAASA-N
XLogP-1.68
TPSA184.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.30
LogP ≤ 5-1.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(dimethylamino)ethyl-methylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(dimethylamino)ethyl-methylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(dimethylamino)ethyl-methylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 175775110) is (3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(dimethylamino)ethyl-methylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(dimethylamino)ethyl-methylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(dimethylamino)ethyl-methylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CN(C)CCN(C)S(=O)(=O)N1C[C@@H](CCCB(O)O)[C@@](N)(C(=O)O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(dimethylamino)ethyl-methylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NAVLMIIAKODYJR-LOCPCMAASA-N. The full InChI is InChI=1S/C13H29BN4O6S.C2HF3O2/c1-16(2)7-8-17(3)25(23,24)18-9-11(5-4-6-14(21)22)13(15,10-18)12(19)20;3-2(4,5)1(6)7/h11,21-22H,4-10,15H2,1-3H3,(H,19,20);(H,6,7)/t11-,13-;/m1./s1.
What are the key properties of (3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(dimethylamino)ethyl-methylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
(3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(dimethylamino)ethyl-methylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 494.30 g/mol, XLogP of -1.68, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(dimethylamino)ethyl-methylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175775110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).