(2R,4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid

C14H28BN3O5 — CID 150338199

IUPAC(2R,4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIInChI=1S/C14H28BN3O5/c1-9(2)11(16)12(19)18-10-7-14(13(20)21,17-8-10)5-3-4-6-15(22)23/h9-11,17,22-23H,3-8,16H2,1-2H3,(H,18,19)(H,20,21)/t10-,11+,14-/m1/s1
InChIKeyGRDCIXKDANGFSB-UHIISALHSA-N
MW329.21 g/mol
LogP-1.09
Rot. Bonds9

About (2R,4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid

(2R,4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid (PubChem CID 150338199) has the molecular formula C14H28BN3O5 and a molecular weight of 329.21 g/mol. Its IUPAC name is (2R,4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
PubChem CID150338199
Molecular FormulaC14H28BN3O5
Molecular Weight329.21 g/mol
Exact Mass329.21
IUPAC Name(2R,4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIInChI=1S/C14H28BN3O5/c1-9(2)11(16)12(19)18-10-7-14(13(20)21,17-8-10)5-3-4-6-15(22)23/h9-11,17,22-23H,3-8,16H2,1-2H3,(H,18,19)(H,20,21)/t10-,11+,14-/m1/s1
InChIKeyGRDCIXKDANGFSB-UHIISALHSA-N
XLogP-1.09
TPSA144.91 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.21
LogP ≤ 5-1.09
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'}

Analyze (2R,4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid (CID 150338199) is (2R,4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid is CC(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-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GRDCIXKDANGFSB-UHIISALHSA-N. The full InChI is InChI=1S/C14H28BN3O5/c1-9(2)11(16)12(19)18-10-7-14(13(20)21,17-8-10)5-3-4-6-15(22)23/h9-11,17,22-23H,3-8,16H2,1-2H3,(H,18,19)(H,20,21)/t10-,11+,14-/m1/s1.
What are the key properties of (2R,4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid?
(2R,4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid has a molecular weight of 329.21 g/mol, XLogP of -1.09, 9 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-amino-3-methylbutanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 150338199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).