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

C11H27BN4O5S — CID 164837730

IUPAC3-[(3S,4R)-4-amino-1-[[(2S)-2-amino-3-methoxypropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid
SMILESCOC[C@@H](N)CNS(=O)(=O)N1C[C@H](CCCB(O)O)[C@@H](N)C1
InChIInChI=1S/C11H27BN4O5S/c1-21-8-10(13)5-15-22(19,20)16-6-9(11(14)7-16)3-2-4-12(17)18/h9-11,15,17-18H,2-8,13-14H2,1H3/t9-,10-,11-/m0/s1
InChIKeyGBRMBKCBBUUTBB-DCAQKATOSA-N
MW338.24 g/mol
LogP-2.69
Rot. Bonds10

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

3-[(3S,4R)-4-amino-1-[[(2S)-2-amino-3-methoxypropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid (PubChem CID 164837730) has the molecular formula C11H27BN4O5S and a molecular weight of 338.24 g/mol. Its IUPAC name is 3-[(3S,4R)-4-amino-1-[[(2S)-2-amino-3-methoxypropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid.

Molecular Properties

Compound Name3-[(3S,4R)-4-amino-1-[[(2S)-2-amino-3-methoxypropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid
PubChem CID164837730
Molecular FormulaC11H27BN4O5S
Molecular Weight338.24 g/mol
Exact Mass338.18
IUPAC Name3-[(3S,4R)-4-amino-1-[[(2S)-2-amino-3-methoxypropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid
SMILESCOC[C@@H](N)CNS(=O)(=O)N1C[C@H](CCCB(O)O)[C@@H](N)C1
InChIInChI=1S/C11H27BN4O5S/c1-21-8-10(13)5-15-22(19,20)16-6-9(11(14)7-16)3-2-4-12(17)18/h9-11,15,17-18H,2-8,13-14H2,1H3/t9-,10-,11-/m0/s1
InChIKeyGBRMBKCBBUUTBB-DCAQKATOSA-N
XLogP-2.69
TPSA151.14 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 5-2.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-4-amino-1-[[(2S)-2-amino-3-methoxypropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid?
The IUPAC name of 3-[(3S,4R)-4-amino-1-[[(2S)-2-amino-3-methoxypropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid (CID 164837730) is 3-[(3S,4R)-4-amino-1-[[(2S)-2-amino-3-methoxypropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid.
What is the SMILES notation for 3-[(3S,4R)-4-amino-1-[[(2S)-2-amino-3-methoxypropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid?
The canonical SMILES for 3-[(3S,4R)-4-amino-1-[[(2S)-2-amino-3-methoxypropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid is COC[C@@H](N)CNS(=O)(=O)N1C[C@H](CCCB(O)O)[C@@H](N)C1.
What is the InChIKey of 3-[(3S,4R)-4-amino-1-[[(2S)-2-amino-3-methoxypropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid?
The InChIKey is GBRMBKCBBUUTBB-DCAQKATOSA-N. The full InChI is InChI=1S/C11H27BN4O5S/c1-21-8-10(13)5-15-22(19,20)16-6-9(11(14)7-16)3-2-4-12(17)18/h9-11,15,17-18H,2-8,13-14H2,1H3/t9-,10-,11-/m0/s1.
What are the key properties of 3-[(3S,4R)-4-amino-1-[[(2S)-2-amino-3-methoxypropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid?
3-[(3S,4R)-4-amino-1-[[(2S)-2-amino-3-methoxypropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid has a molecular weight of 338.24 g/mol, XLogP of -2.69, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-4-amino-1-[[(2S)-2-amino-3-methoxypropyl]sulfamoyl]pyrrolidin-3-yl]propylboronic acid is sourced from PubChem (CID 164837730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).