1-[(2-amino-2-methylpropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C12H26BN3O6S — CID 142606469

IUPAC1-[(2-amino-2-methylpropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(N)CNS(=O)(=O)N1CC(CCCB(O)O)C(C(=O)O)C1
InChIInChI=1S/C12H26BN3O6S/c1-12(2,14)8-15-23(21,22)16-6-9(4-3-5-13(19)20)10(7-16)11(17)18/h9-10,15,19-20H,3-8,14H2,1-2H3,(H,17,18)
InChIKeyYCPZMTMOXFOZKQ-UHFFFAOYSA-N
MW351.23 g/mol
LogP-1.56
Rot. Bonds9

About 1-[(2-amino-2-methylpropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

1-[(2-amino-2-methylpropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 142606469) has the molecular formula C12H26BN3O6S and a molecular weight of 351.23 g/mol. Its IUPAC name is 1-[(2-amino-2-methylpropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-amino-2-methylpropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID142606469
Molecular FormulaC12H26BN3O6S
Molecular Weight351.23 g/mol
Exact Mass351.16
IUPAC Name1-[(2-amino-2-methylpropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(N)CNS(=O)(=O)N1CC(CCCB(O)O)C(C(=O)O)C1
InChIInChI=1S/C12H26BN3O6S/c1-12(2,14)8-15-23(21,22)16-6-9(4-3-5-13(19)20)10(7-16)11(17)18/h9-10,15,19-20H,3-8,14H2,1-2H3,(H,17,18)
InChIKeyYCPZMTMOXFOZKQ-UHFFFAOYSA-N
XLogP-1.56
TPSA153.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 5-1.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-boronopropyl)-1-methylpyrrolidine-3-carboxylic acid
CID 142389909
(3S,4R)-4-(3-boronopropyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-3-carboxylic acid
CID 145304728
1-[azetidin-3-yl(propan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 154673222
3-[(3S,4R)-4-amino-1-[(2-amino-1,1-dideuterioethyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid
CID 164837482
3-[(3S,4R)-4-amino-1-[(1-amino-2,2-difluorocyclopropyl)methylsulfamoyl]pyrrolidin-3-yl]propylboronic acid
CID 164837872
1-[azetidin-3-yl(butyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 154673218
3-[(3S,4R)-4-amino-1-(methoxysulfamoyl)pyrrolidin-3-yl]propylboronic acid
CID 164837551
1-(2-aminopropanoyl)-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 145304739
(3S,4R)-3-amino-1-[(3-amino-2,3-dimethylbutan-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 175775109
3-[(3S,4R)-4-amino-1-[(3-amino-3-iminopropyl)sulfamoyl]pyrrolidin-3-yl]propylboronic acid
CID 164837504
1-[(2S)-2-amino-4-methylpentanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 147009421
(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 1-[(2-amino-2-methylpropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-amino-2-methylpropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 142606469) is 1-[(2-amino-2-methylpropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-amino-2-methylpropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-amino-2-methylpropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is CC(C)(N)CNS(=O)(=O)N1CC(CCCB(O)O)C(C(=O)O)C1.
What is the InChIKey of 1-[(2-amino-2-methylpropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YCPZMTMOXFOZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26BN3O6S/c1-12(2,14)8-15-23(21,22)16-6-9(4-3-5-13(19)20)10(7-16)11(17)18/h9-10,15,19-20H,3-8,14H2,1-2H3,(H,17,18).
What are the key properties of 1-[(2-amino-2-methylpropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
1-[(2-amino-2-methylpropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 351.23 g/mol, XLogP of -1.56, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-2-methylpropyl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 142606469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).