[(2R,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid

C9H19BN2O4 — CID 153313555

IUPAC[(2R,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid
SMILESCC(C)[C@H](N)C(=O)N1C[C@H](O)C[C@H]1B(O)O
InChIInChI=1S/C9H19BN2O4/c1-5(2)8(11)9(14)12-4-6(13)3-7(12)10(15)16/h5-8,13,15-16H,3-4,11H2,1-2H3/t6-,7+,8+/m1/s1
InChIKeyJVPBPORZRDYLOU-CSMHCCOUSA-N
MW230.07 g/mol
LogP-2.06
Rot. Bonds3

About [(2R,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid

[(2R,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid (PubChem CID 153313555) has the molecular formula C9H19BN2O4 and a molecular weight of 230.07 g/mol. Its IUPAC name is [(2R,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid
PubChem CID153313555
Molecular FormulaC9H19BN2O4
Molecular Weight230.07 g/mol
Exact Mass230.14
IUPAC Name[(2R,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid
SMILESCC(C)[C@H](N)C(=O)N1C[C@H](O)C[C@H]1B(O)O
InChIInChI=1S/C9H19BN2O4/c1-5(2)8(11)9(14)12-4-6(13)3-7(12)10(15)16/h5-8,13,15-16H,3-4,11H2,1-2H3/t6-,7+,8+/m1/s1
InChIKeyJVPBPORZRDYLOU-CSMHCCOUSA-N
XLogP-2.06
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.07
LogP ≤ 5-2.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Thr-boroLeu
CID 53362664
Thr-boroPro
CID 56665883
[(2R,4S)-1-[(2S)-2-aminopropanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid
CID 60032916
[(2R,4R)-1-[(2S)-2-aminopropanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid
CID 70330884
[(2R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid
CID 70684351
[(2R,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid
CID 70690674
(2S,3R)-2-amino-3-hydroxy-1-(pyrrolidin-1-yl)butan-1-one
CID 44560823
2-Amino-3-hydroxy-1-pyrrolidin-1-ylbutan-1-one
CID 21252067
US11096924, DASH-inhibitors 4312 S
CID 148133778
(2S,3S)-2-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylpentan-1-one
CID 10845727
2-Amino-1-(3-hydroxy-pyrrolidin-1-yl)-3-methyl-pentan-1-one
CID 44364210
2-(3,4-Dihydroxypyrrolidin-1-yl)-3-methylbutanamide
CID 90854040

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid (CID 153313555) is [(2R,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid is CC(C)[C@H](N)C(=O)N1C[C@H](O)C[C@H]1B(O)O.
What is the InChIKey of [(2R,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid?
The InChIKey is JVPBPORZRDYLOU-CSMHCCOUSA-N. The full InChI is InChI=1S/C9H19BN2O4/c1-5(2)8(11)9(14)12-4-6(13)3-7(12)10(15)16/h5-8,13,15-16H,3-4,11H2,1-2H3/t6-,7+,8+/m1/s1.
What are the key properties of [(2R,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid?
[(2R,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid has a molecular weight of 230.07 g/mol, XLogP of -2.06, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 153313555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).