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

C11H22BN3O5 — CID 150006875

IUPAC(2R,4R)-4-[(2-aminoacetyl)amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
SMILESNCC(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIInChI=1S/C11H22BN3O5/c13-6-9(16)15-8-5-11(10(17)18,14-7-8)3-1-2-4-12(19)20/h8,14,19-20H,1-7,13H2,(H,15,16)(H,17,18)/t8-,11-/m1/s1
InChIKeyDCLZTCYCPSXHSI-LDYMZIIASA-N
MW287.12 g/mol
LogP-2.11
Rot. Bonds8

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

(2R,4R)-4-[(2-aminoacetyl)amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid (PubChem CID 150006875) has the molecular formula C11H22BN3O5 and a molecular weight of 287.12 g/mol. Its IUPAC name is (2R,4R)-4-[(2-aminoacetyl)amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-[(2-aminoacetyl)amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
PubChem CID150006875
Molecular FormulaC11H22BN3O5
Molecular Weight287.12 g/mol
Exact Mass287.17
IUPAC Name(2R,4R)-4-[(2-aminoacetyl)amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
SMILESNCC(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIInChI=1S/C11H22BN3O5/c13-6-9(16)15-8-5-11(10(17)18,14-7-8)3-1-2-4-12(19)20/h8,14,19-20H,1-7,13H2,(H,15,16)(H,17,18)/t8-,11-/m1/s1
InChIKeyDCLZTCYCPSXHSI-LDYMZIIASA-N
XLogP-2.11
TPSA144.91 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.12
LogP ≤ 5-2.11
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

(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
US11420984, Example 8
CID 149201557
(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
(2S,3R,4R)-4-acetamido-3-(3-boronopropyl)pyrrolidine-2-carboxylic acid
CID 150253572
SG4NH3Q9L3
CID 150338199
US11420984, Example 12
CID 150848685
(2S,3S,4R)-3-(3-boronopropyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid
CID 150886950

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[(2-aminoacetyl)amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-[(2-aminoacetyl)amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid (CID 150006875) is (2R,4R)-4-[(2-aminoacetyl)amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-[(2-aminoacetyl)amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-[(2-aminoacetyl)amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid is NCC(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1.
What is the InChIKey of (2R,4R)-4-[(2-aminoacetyl)amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
The InChIKey is DCLZTCYCPSXHSI-LDYMZIIASA-N. The full InChI is InChI=1S/C11H22BN3O5/c13-6-9(16)15-8-5-11(10(17)18,14-7-8)3-1-2-4-12(19)20/h8,14,19-20H,1-7,13H2,(H,15,16)(H,17,18)/t8-,11-/m1/s1.
What are the key properties of (2R,4R)-4-[(2-aminoacetyl)amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
(2R,4R)-4-[(2-aminoacetyl)amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid has a molecular weight of 287.12 g/mol, XLogP of -2.11, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[(2-aminoacetyl)amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 150006875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).