3-[(3S,4R)-4-amino-1-[(2-amino-1,1-dideuterioethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid

C9H23BN4O4S — CID 164837482

IUPAC3-[(3S,4R)-4-amino-1-[(2-amino-1,1-dideuterioethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid
SMILES[2H]C([2H])(CN)NS(=O)(=O)N1C[C@H](CCCB(O)O)[C@@H](N)C1
InChIInChI=1S/C9H23BN4O4S/c11-4-5-13-19(17,18)14-6-8(9(12)7-14)2-1-3-10(15)16/h8-9,13,15-16H,1-7,11-12H2/t8-,9-/m0/s1/i5D2
InChIKeyDCJBORQBINDHNF-ZQLXVZQHSA-N
MW296.20 g/mol
LogP-2.71
Rot. Bonds8

About 3-[(3S,4R)-4-amino-1-[(2-amino-1,1-dideuterioethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid

3-[(3S,4R)-4-amino-1-[(2-amino-1,1-dideuterioethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid (PubChem CID 164837482) has the molecular formula C9H23BN4O4S and a molecular weight of 296.20 g/mol. Its IUPAC name is 3-[(3S,4R)-4-amino-1-[(2-amino-1,1-dideuterioethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid.

Molecular Properties

Compound Name3-[(3S,4R)-4-amino-1-[(2-amino-1,1-dideuterioethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid
PubChem CID164837482
Molecular FormulaC9H23BN4O4S
Molecular Weight296.20 g/mol
Exact Mass296.17
IUPAC Name3-[(3S,4R)-4-amino-1-[(2-amino-1,1-dideuterioethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid
SMILES[2H]C([2H])(CN)NS(=O)(=O)N1C[C@H](CCCB(O)O)[C@@H](N)C1
InChIInChI=1S/C9H23BN4O4S/c11-4-5-13-19(17,18)14-6-8(9(12)7-14)2-1-3-10(15)16/h8-9,13,15-16H,1-7,11-12H2/t8-,9-/m0/s1/i5D2
InChIKeyDCJBORQBINDHNF-ZQLXVZQHSA-N
XLogP-2.71
TPSA141.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.20
LogP ≤ 5-2.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(3S,4R)-4-amino-1-[(2-amino-1,1-dideuterioethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid with MolForge

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Related Compounds

3-[(3S,4R)-4-amino-1-[(1-amino-2,2-difluorocyclopropyl)methylsulfamoyl]pyrrolidin-3-yl]propylboronic acid
CID 164837872
3-[(3S,4R)-4-amino-1-(methoxysulfamoyl)pyrrolidin-3-yl]propylboronic acid
CID 164837551
3-[(3S,4R)-4-amino-1-[(3-amino-3-iminopropyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid
CID 164837504
3-[(3S,4R)-4-amino-1-[[1-(aminomethyl)-2,2-difluorocyclopropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid
CID 164837887
3-[(3S,4R)-4-amino-1-[bis[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid
CID 164837860
1-[(2-amino-2-methylpropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 142606469
3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid
CID 167579848
3-[(3S,4R)-4-amino-1-[2-aminoethyl(butyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[2-aminoethyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[bis(2-aminoethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-[butyl-[2-(dimethylamino)ethyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid;3-[(3S,4R)-4-amino-1-(dibutylsulfamoyl)pyrrolidin-3-yl]propylboronic acid;pentakis(carbon dioxide)
CID 167579845
(3R,4R)-3-amino-1-(2-aminopropylsulfamoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627365
(3R,4S)-3-amino-1-[(2-amino-2-oxoethyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627405
(3R,4S)-3-amino-1-[(2-aminocyclohexyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627487
(3R,4S)-3-amino-1-(2-aminocyclopropyl)oxysulfonyl-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155627301

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-4-amino-1-[(2-amino-1,1-dideuterioethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid?
The IUPAC name of 3-[(3S,4R)-4-amino-1-[(2-amino-1,1-dideuterioethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid (CID 164837482) is 3-[(3S,4R)-4-amino-1-[(2-amino-1,1-dideuterioethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid.
What is the SMILES notation for 3-[(3S,4R)-4-amino-1-[(2-amino-1,1-dideuterioethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid?
The canonical SMILES for 3-[(3S,4R)-4-amino-1-[(2-amino-1,1-dideuterioethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid is [2H]C([2H])(CN)NS(=O)(=O)N1C[C@H](CCCB(O)O)[C@@H](N)C1.
What is the InChIKey of 3-[(3S,4R)-4-amino-1-[(2-amino-1,1-dideuterioethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid?
The InChIKey is DCJBORQBINDHNF-ZQLXVZQHSA-N. The full InChI is InChI=1S/C9H23BN4O4S/c11-4-5-13-19(17,18)14-6-8(9(12)7-14)2-1-3-10(15)16/h8-9,13,15-16H,1-7,11-12H2/t8-,9-/m0/s1/i5D2.
What are the key properties of 3-[(3S,4R)-4-amino-1-[(2-amino-1,1-dideuterioethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid?
3-[(3S,4R)-4-amino-1-[(2-amino-1,1-dideuterioethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid has a molecular weight of 296.20 g/mol, XLogP of -2.71, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-4-amino-1-[(2-amino-1,1-dideuterioethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid is sourced from PubChem (CID 164837482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).