(3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C14H24BN5O7S — CID 164837562

IUPAC(3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)CN(S(=O)(=O)N(c2ncco2)C2CNC2)C[C@@H]1CCCB(O)O
InChIInChI=1S/C14H24BN5O7S/c16-14(12(21)22)9-19(8-10(14)2-1-3-15(23)24)28(25,26)20(11-6-17-7-11)13-18-4-5-27-13/h4-5,10-11,17,23-24H,1-3,6-9,16H2,(H,21,22)/t10-,14-/m0/s1
InChIKeyLGFKNYHOHVXYCX-HZMBPMFUSA-N
MW417.25 g/mol
LogP-2.34
Rot. Bonds9

About (3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 164837562) has the molecular formula C14H24BN5O7S and a molecular weight of 417.25 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID164837562
Molecular FormulaC14H24BN5O7S
Molecular Weight417.25 g/mol
Exact Mass417.15
IUPAC Name(3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESN[C@@]1(C(=O)O)CN(S(=O)(=O)N(c2ncco2)C2CNC2)C[C@@H]1CCCB(O)O
InChIInChI=1S/C14H24BN5O7S/c16-14(12(21)22)9-19(8-10(14)2-1-3-15(23)24)28(25,26)20(11-6-17-7-11)13-18-4-5-27-13/h4-5,10-11,17,23-24H,1-3,6-9,16H2,(H,21,22)/t10-,14-/m0/s1
InChIKeyLGFKNYHOHVXYCX-HZMBPMFUSA-N
XLogP-2.34
TPSA182.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 5-2.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 164837562) is (3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is N[C@@]1(C(=O)O)CN(S(=O)(=O)N(c2ncco2)C2CNC2)C[C@@H]1CCCB(O)O.
What is the InChIKey of (3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LGFKNYHOHVXYCX-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H24BN5O7S/c16-14(12(21)22)9-19(8-10(14)2-1-3-15(23)24)28(25,26)20(11-6-17-7-11)13-18-4-5-27-13/h4-5,10-11,17,23-24H,1-3,6-9,16H2,(H,21,22)/t10-,14-/m0/s1.
What are the key properties of (3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 417.25 g/mol, XLogP of -2.34, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-amino-1-[azetidin-3-yl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164837562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).