(2R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid

C12H24BN3O5 — CID 149201557

IUPAC(2R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
SMILESC[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIInChI=1S/C12H24BN3O5/c1-8(14)10(17)16-9-6-12(11(18)19,15-7-9)4-2-3-5-13(20)21/h8-9,15,20-21H,2-7,14H2,1H3,(H,16,17)(H,18,19)/t8-,9+,12+/m0/s1
InChIKeyXEUFODRNAHJEMF-YGOYTEALSA-N
MW301.15 g/mol
LogP-1.72
Rot. Bonds8

About (2R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid

(2R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid (PubChem CID 149201557) has the molecular formula C12H24BN3O5 and a molecular weight of 301.15 g/mol. Its IUPAC name is (2R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
PubChem CID149201557
Molecular FormulaC12H24BN3O5
Molecular Weight301.15 g/mol
Exact Mass301.18
IUPAC Name(2R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
SMILESC[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIInChI=1S/C12H24BN3O5/c1-8(14)10(17)16-9-6-12(11(18)19,15-7-9)4-2-3-5-13(20)21/h8-9,15,20-21H,2-7,14H2,1H3,(H,16,17)(H,18,19)/t8-,9+,12+/m0/s1
InChIKeyXEUFODRNAHJEMF-YGOYTEALSA-N
XLogP-1.72
TPSA144.91 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.15
LogP ≤ 5-1.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Numidargistat
CID 131801114
(2S,3R,4R)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
CID 147944218
(2S,3R,4R)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
CID 148207807
(2S,3R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
CID 147314553
US11420984, Example 11
CID 148278065
US11420984, Example 14
CID 148829687
(2S,3R,4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
CID 149417329
(2R,4R)-2-(4-boronobutyl)-4-(methylamino)pyrrolidine-2-carboxylic acid
CID 149661889
US11420984, Example 13
CID 150006875
(2S,3R,4R)-4-acetamido-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
CID 150253572
SG4NH3Q9L3
CID 150338199
US11420984, Example 12
CID 150848685

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid (CID 149201557) is (2R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid is C[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1.
What is the InChIKey of (2R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
The InChIKey is XEUFODRNAHJEMF-YGOYTEALSA-N. The full InChI is InChI=1S/C12H24BN3O5/c1-8(14)10(17)16-9-6-12(11(18)19,15-7-9)4-2-3-5-13(20)21/h8-9,15,20-21H,2-7,14H2,1H3,(H,16,17)(H,18,19)/t8-,9+,12+/m0/s1.
What are the key properties of (2R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
(2R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid has a molecular weight of 301.15 g/mol, XLogP of -1.72, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 149201557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).