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

C16H32BN3O7S — CID 155627375

IUPAC(3R,4S)-3-amino-1-(2-hydroxyethylsulfamoyl)-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)NCCO)C[C@@]2(N)C(=O)O)OC1(C)C
InChIInChI=1S/C16H32BN3O7S/c1-14(2)15(3,4)27-17(26-14)7-5-6-12-10-20(11-16(12,18)13(22)23)28(24,25)19-8-9-21/h12,19,21H,5-11,18H2,1-4H3,(H,22,23)/t12-,16-/m0/s1
InChIKeyZJBOXXSBZLXMRM-LRDDRELGSA-N
MW421.33 g/mol
LogP-0.60
Rot. Bonds9

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

(3R,4S)-3-amino-1-(2-hydroxyethylsulfamoyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylic acid (PubChem CID 155627375) has the molecular formula C16H32BN3O7S and a molecular weight of 421.33 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-(2-hydroxyethylsulfamoyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-(2-hydroxyethylsulfamoyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylic acid
PubChem CID155627375
Molecular FormulaC16H32BN3O7S
Molecular Weight421.33 g/mol
Exact Mass421.21
IUPAC Name(3R,4S)-3-amino-1-(2-hydroxyethylsulfamoyl)-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)NCCO)C[C@@]2(N)C(=O)O)OC1(C)C
InChIInChI=1S/C16H32BN3O7S/c1-14(2)15(3,4)27-17(26-14)7-5-6-12-10-20(11-16(12,18)13(22)23)28(24,25)19-8-9-21/h12,19,21H,5-11,18H2,1-4H3,(H,22,23)/t12-,16-/m0/s1
InChIKeyZJBOXXSBZLXMRM-LRDDRELGSA-N
XLogP-0.60
TPSA151.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
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 (3R,4S)-3-amino-1-(2-hydroxyethylsulfamoyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-(2-hydroxyethylsulfamoyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylic acid (CID 155627375) is (3R,4S)-3-amino-1-(2-hydroxyethylsulfamoyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-1-(2-hydroxyethylsulfamoyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-1-(2-hydroxyethylsulfamoyl)-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)NCCO)C[C@@]2(N)C(=O)O)OC1(C)C.
What is the InChIKey of (3R,4S)-3-amino-1-(2-hydroxyethylsulfamoyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZJBOXXSBZLXMRM-LRDDRELGSA-N. The full InChI is InChI=1S/C16H32BN3O7S/c1-14(2)15(3,4)27-17(26-14)7-5-6-12-10-20(11-16(12,18)13(22)23)28(24,25)19-8-9-21/h12,19,21H,5-11,18H2,1-4H3,(H,22,23)/t12-,16-/m0/s1.
What are the key properties of (3R,4S)-3-amino-1-(2-hydroxyethylsulfamoyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-(2-hydroxyethylsulfamoyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylic acid has a molecular weight of 421.33 g/mol, XLogP of -0.60, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-1-(2-hydroxyethylsulfamoyl)-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155627375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).