(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,3-oxazol-2-ylsulfamoyl)pyrrolidine-3-carboxylic acid

C11H19BN4O7S — CID 164837670

IUPAC(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,3-oxazol-2-ylsulfamoyl)pyrrolidine-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)CN(S(=O)(=O)Nc2ncco2)C[C@@H]1CCCB(O)O
InChIInChI=1S/C11H19BN4O7S/c13-11(9(17)18)7-16(6-8(11)2-1-3-12(19)20)24(21,22)15-10-14-4-5-23-10/h4-5,8,19-20H,1-3,6-7,13H2,(H,14,15)(H,17,18)/t8-,11-/m0/s1
InChIKeyXTRHOAYFVDMDFR-KWQFWETISA-N
MW362.17 g/mol
LogP-1.70
Rot. Bonds8

About (3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,3-oxazol-2-ylsulfamoyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,3-oxazol-2-ylsulfamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 164837670) has the molecular formula C11H19BN4O7S and a molecular weight of 362.17 g/mol. Its IUPAC name is (3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,3-oxazol-2-ylsulfamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,3-oxazol-2-ylsulfamoyl)pyrrolidine-3-carboxylic acid
PubChem CID164837670
Molecular FormulaC11H19BN4O7S
Molecular Weight362.17 g/mol
Exact Mass362.11
IUPAC Name(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,3-oxazol-2-ylsulfamoyl)pyrrolidine-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)CN(S(=O)(=O)Nc2ncco2)C[C@@H]1CCCB(O)O
InChIInChI=1S/C11H19BN4O7S/c13-11(9(17)18)7-16(6-8(11)2-1-3-12(19)20)24(21,22)15-10-14-4-5-23-10/h4-5,8,19-20H,1-3,6-7,13H2,(H,14,15)(H,17,18)/t8-,11-/m0/s1
InChIKeyXTRHOAYFVDMDFR-KWQFWETISA-N
XLogP-1.70
TPSA179.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 5-1.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-3-amino-4-(3-boronopropyl)-1-[2,3-diaminopropanoyl(1,3-oxazol-2-yl)sulfamoyl]pyrrolidine-3-carboxylic acid
CID 164837378
(3R,4S)-3-amino-1-[1-(1-aminocyclopropyl)ethyl-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837484
(3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837562
(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837618
(3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837777
(3R,4S)-3-amino-1-[(2-aminocyclopropyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837865
(3R,4S)-3-amino-1-[(4-aminooxolan-3-yl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 164837924
(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid;(3R,4S)-3-amino-1-[(2-amino-2-carboxyethyl)-piperidin-4-ylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 167610254

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,3-oxazol-2-ylsulfamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,3-oxazol-2-ylsulfamoyl)pyrrolidine-3-carboxylic acid (CID 164837670) is (3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,3-oxazol-2-ylsulfamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,3-oxazol-2-ylsulfamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,3-oxazol-2-ylsulfamoyl)pyrrolidine-3-carboxylic acid is N[C@@]1(C(=O)O)CN(S(=O)(=O)Nc2ncco2)C[C@@H]1CCCB(O)O.
What is the InChIKey of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,3-oxazol-2-ylsulfamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XTRHOAYFVDMDFR-KWQFWETISA-N. The full InChI is InChI=1S/C11H19BN4O7S/c13-11(9(17)18)7-16(6-8(11)2-1-3-12(19)20)24(21,22)15-10-14-4-5-23-10/h4-5,8,19-20H,1-3,6-7,13H2,(H,14,15)(H,17,18)/t8-,11-/m0/s1.
What are the key properties of (3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,3-oxazol-2-ylsulfamoyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,3-oxazol-2-ylsulfamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 362.17 g/mol, XLogP of -1.70, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-4-(3-boronopropyl)-1-(1,3-oxazol-2-ylsulfamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164837670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).