(3R,4S)-3-amino-1-[2-aminoethyl(tert-butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C14H31BN4O6S — CID 164837613

IUPAC(3R,4S)-3-amino-1-[2-aminoethyl(tert-butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)N(CCN)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C14H31BN4O6S/c1-13(2,3)19(8-7-16)26(24,25)18-9-11(5-4-6-15(22)23)14(17,10-18)12(20)21/h11,22-23H,4-10,16-17H2,1-3H3,(H,20,21)/t11-,14-/m0/s1
InChIKeySRURMWJWIIGAIY-FZMZJTMJSA-N
MW394.30 g/mol
LogP-1.74
Rot. Bonds9

About (3R,4S)-3-amino-1-[2-aminoethyl(tert-butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-[2-aminoethyl(tert-butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 164837613) has the molecular formula C14H31BN4O6S and a molecular weight of 394.30 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[2-aminoethyl(tert-butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-[2-aminoethyl(tert-butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID164837613
Molecular FormulaC14H31BN4O6S
Molecular Weight394.30 g/mol
Exact Mass394.21
IUPAC Name(3R,4S)-3-amino-1-[2-aminoethyl(tert-butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)N(CCN)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C14H31BN4O6S/c1-13(2,3)19(8-7-16)26(24,25)18-9-11(5-4-6-15(22)23)14(17,10-18)12(20)21/h11,22-23H,4-10,16-17H2,1-3H3,(H,20,21)/t11-,14-/m0/s1
InChIKeySRURMWJWIIGAIY-FZMZJTMJSA-N
XLogP-1.74
TPSA170.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 5-1.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,4S)-3-amino-1-[2-aminoethyl(tert-butyl)sulfamoyl]-4-(3-boronopropyl)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-aminoethyl(ethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837844
(3R,4S)-3-amino-1-[2-aminoethyl(2-fluoroethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837649
(3R,4S)-3-amino-1-[1-aminopropan-2-yl(methyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627484
(3S,4R)-3-amino-4-(3-boronopropyl)-1-[2-(dimethylamino)ethyl-methylsulfamoyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 175775110
(3R,4S)-3-amino-4-(3-boronopropyl)-1-[(1,1-dimethylazetidin-1-ium-3-yl)-propan-2-ylsulfamoyl]pyrrolidine-3-carboxylic acid
CID 164837952
(3R,4S)-3-amino-1-[(2-aminocyclopropyl)-propan-2-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837868
2-[[(3R,4S)-3-amino-4-(3-boronopropyl)-3-carboxypyrrolidin-1-yl]sulfonyl-ethylamino]ethyl-trimethylazanium
CID 164837617
(3S,4R)-3-amino-1-[(3-amino-2,3-dimethylbutan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 175775109
(3R,4S)-3-amino-1-[[(1R,2R)-2-amino-1,2-dimethylcyclopropyl]sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837402
(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-amino-2-oxoethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627405
(3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627365

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-1-[2-aminoethyl(tert-butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-[2-aminoethyl(tert-butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 164837613) is (3R,4S)-3-amino-1-[2-aminoethyl(tert-butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-1-[2-aminoethyl(tert-butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-1-[2-aminoethyl(tert-butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is CC(C)(C)N(CCN)S(=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-aminoethyl(tert-butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SRURMWJWIIGAIY-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H31BN4O6S/c1-13(2,3)19(8-7-16)26(24,25)18-9-11(5-4-6-15(22)23)14(17,10-18)12(20)21/h11,22-23H,4-10,16-17H2,1-3H3,(H,20,21)/t11-,14-/m0/s1.
What are the key properties of (3R,4S)-3-amino-1-[2-aminoethyl(tert-butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-[2-aminoethyl(tert-butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 394.30 g/mol, XLogP of -1.74, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-1-[2-aminoethyl(tert-butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164837613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).