(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid

C16H34BN4O6S+ — CID 164837952

IUPAC(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)N(C1C[N+](C)(C)C1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C16H33BN4O6S/c1-12(2)20(14-9-21(3,4)10-14)28(26,27)19-8-13(6-5-7-17(24)25)16(18,11-19)15(22)23/h12-14,24-25H,5-11,18H2,1-4H3/p+1/t13-,16-/m0/s1
InChIKeySYFDISJGAYSCGF-BBRMVZONSA-O
MW421.35 g/mol
LogP-1.63
Rot. Bonds9

About (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 164837952) has the molecular formula C16H34BN4O6S+ and a molecular weight of 421.35 g/mol. Its IUPAC name is (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid
PubChem CID164837952
Molecular FormulaC16H34BN4O6S+
Molecular Weight421.35 g/mol
Exact Mass421.23
IUPAC Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)N(C1C[N+](C)(C)C1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C16H33BN4O6S/c1-12(2)20(14-9-21(3,4)10-14)28(26,27)19-8-13(6-5-7-17(24)25)16(18,11-19)15(22)23/h12-14,24-25H,5-11,18H2,1-4H3/p+1/t13-,16-/m0/s1
InChIKeySYFDISJGAYSCGF-BBRMVZONSA-O
XLogP-1.63
TPSA144.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 5-1.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

(3R,4S)-3-amino-1-[(2-aminocyclopropyl)-propan-2-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837868
(3R,4S)-3-amino-1-[1-aminopropan-2-yl(methyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627484
(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(5,5-difluoropiperidin-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid
CID 164837401
(3R,4S)-3-amino-1-[2-aminoethyl(tert-butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837613
(3R,4S)-3-amino-4-(3-boronopropyl)-1-[cyclobutyl(2,3-diaminopropanoyl)sulfamoyl]pyrrolidine-3-carboxylic acid
CID 164837585
(3R,4S)-3-amino-1-[2-aminoethyl(ethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837844
(3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627365
(3R,4S)-3-amino-1-[2-aminoethyl(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837649
(3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(dimethylamino)ethyl-methylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 175775110
2-[[(3R,4S)-3-amino-4-(3-boronopropyl)-3-carboxypyrrolidin-1-yl]sulfonyl-ethylamino]ethyl-trimethylazanium
CID 164837617
(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-phenylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837859
(3R,4S)-3-amino-1-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]cyclopropyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837583

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid (CID 164837952) is (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid is CC(C)N(C1C[N+](C)(C)C1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SYFDISJGAYSCGF-BBRMVZONSA-O. The full InChI is InChI=1S/C16H33BN4O6S/c1-12(2)20(14-9-21(3,4)10-14)28(26,27)19-8-13(6-5-7-17(24)25)16(18,11-19)15(22)23/h12-14,24-25H,5-11,18H2,1-4H3/p+1/t13-,16-/m0/s1.
What are the key properties of (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 421.35 g/mol, XLogP of -1.63, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-4-(3-boronopropyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164837952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).