(3S,4R)-3-amino-1-(pyridin-2-ylsulfamoyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylic acid

C19H31BN4O6S — CID 175774959

IUPAC(3S,4R)-3-amino-1-(pyridin-2-ylsulfamoyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C)OB(CCC[C@@H]2CN(S(=O)(=O)Nc3ccccn3)C[C@]2(N)C(=O)O)OC1(C)C
InChIInChI=1S/C19H31BN4O6S/c1-17(2)18(3,4)30-20(29-17)10-7-8-14-12-24(13-19(14,21)16(25)26)31(27,28)23-15-9-5-6-11-22-15/h5-6,9,11,14H,7-8,10,12-13,21H2,1-4H3,(H,22,23)(H,25,26)/t14-,19-/m1/s1
InChIKeyYISOXBMFFWTPAJ-AUUYWEPGSA-N
MW454.36 g/mol
LogP1.32
Rot. Bonds8

About (3S,4R)-3-amino-1-(pyridin-2-ylsulfamoyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylic acid

(3S,4R)-3-amino-1-(pyridin-2-ylsulfamoyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylic acid (PubChem CID 175774959) has the molecular formula C19H31BN4O6S and a molecular weight of 454.36 g/mol. Its IUPAC name is (3S,4R)-3-amino-1-(pyridin-2-ylsulfamoyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-amino-1-(pyridin-2-ylsulfamoyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylic acid
PubChem CID175774959
Molecular FormulaC19H31BN4O6S
Molecular Weight454.36 g/mol
Exact Mass454.21
IUPAC Name(3S,4R)-3-amino-1-(pyridin-2-ylsulfamoyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C)OB(CCC[C@@H]2CN(S(=O)(=O)Nc3ccccn3)C[C@]2(N)C(=O)O)OC1(C)C
InChIInChI=1S/C19H31BN4O6S/c1-17(2)18(3,4)30-20(29-17)10-7-8-14-12-24(13-19(14,21)16(25)26)31(27,28)23-15-9-5-6-11-22-15/h5-6,9,11,14H,7-8,10,12-13,21H2,1-4H3,(H,22,23)(H,25,26)/t14-,19-/m1/s1
InChIKeyYISOXBMFFWTPAJ-AUUYWEPGSA-N
XLogP1.32
TPSA144.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 51.32
H-Bond Donors ≤ 53
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 (3S,4R)-3-amino-1-(pyridin-2-ylsulfamoyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-3-amino-1-(pyridin-2-ylsulfamoyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylic acid (CID 175774959) is (3S,4R)-3-amino-1-(pyridin-2-ylsulfamoyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-amino-1-(pyridin-2-ylsulfamoyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-3-amino-1-(pyridin-2-ylsulfamoyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylic acid is CC1(C)OB(CCC[C@@H]2CN(S(=O)(=O)Nc3ccccn3)C[C@]2(N)C(=O)O)OC1(C)C.
What is the InChIKey of (3S,4R)-3-amino-1-(pyridin-2-ylsulfamoyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YISOXBMFFWTPAJ-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H31BN4O6S/c1-17(2)18(3,4)30-20(29-17)10-7-8-14-12-24(13-19(14,21)16(25)26)31(27,28)23-15-9-5-6-11-22-15/h5-6,9,11,14H,7-8,10,12-13,21H2,1-4H3,(H,22,23)(H,25,26)/t14-,19-/m1/s1.
What are the key properties of (3S,4R)-3-amino-1-(pyridin-2-ylsulfamoyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-3-amino-1-(pyridin-2-ylsulfamoyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylic acid has a molecular weight of 454.36 g/mol, XLogP of 1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-1-(pyridin-2-ylsulfamoyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 175774959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).