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

C13H24BN5O7S — CID 164837777

IUPAC(3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNCCN(c1ncco1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C13H24BN5O7S/c15-4-6-19(12-17-5-7-26-12)27(24,25)18-8-10(2-1-3-14(22)23)13(16,9-18)11(20)21/h5,7,10,22-23H,1-4,6,8-9,15-16H2,(H,20,21)/t10-,13-/m0/s1
InChIKeyFZQLTJUPOJRYAA-GWCFXTLKSA-N
MW405.24 g/mol
LogP-2.35
Rot. Bonds10

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

(3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 164837777) has the molecular formula C13H24BN5O7S and a molecular weight of 405.24 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID164837777
Molecular FormulaC13H24BN5O7S
Molecular Weight405.24 g/mol
Exact Mass405.15
IUPAC Name(3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESNCCN(c1ncco1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChIInChI=1S/C13H24BN5O7S/c15-4-6-19(12-17-5-7-26-12)27(24,25)18-8-10(2-1-3-14(22)23)13(16,9-18)11(20)21/h5,7,10,22-23H,1-4,6,8-9,15-16H2,(H,20,21)/t10-,13-/m0/s1
InChIKeyFZQLTJUPOJRYAA-GWCFXTLKSA-N
XLogP-2.35
TPSA196.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 5-2.35
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-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 164837777) is (3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is NCCN(c1ncco1)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FZQLTJUPOJRYAA-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H24BN5O7S/c15-4-6-19(12-17-5-7-26-12)27(24,25)18-8-10(2-1-3-14(22)23)13(16,9-18)11(20)21/h5,7,10,22-23H,1-4,6,8-9,15-16H2,(H,20,21)/t10-,13-/m0/s1.
What are the key properties of (3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-3-amino-1-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 405.24 g/mol, XLogP of -2.35, 10 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-[2-aminoethyl(1,3-oxazol-2-yl)sulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164837777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).