[(1R)-1-[[(2S)-2-aminobutanoyl]amino]-3-methylbutyl]boronic acid

C9H21BN2O3 — CID 53362790

IUPAC[(1R)-1-[[(2S)-2-aminobutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC[C@H](N)C(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C9H21BN2O3/c1-4-7(11)9(13)12-8(10(14)15)5-6(2)3/h6-8,14-15H,4-5,11H2,1-3H3,(H,12,13)/t7-,8-/m0/s1
InChIKeyGCAUCSIDAMISFT-YUMQZZPRSA-N
MW216.09 g/mol
LogP-0.73
Rot. Bonds6

About [(1R)-1-[[(2S)-2-aminobutanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-2-aminobutanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 53362790) has the molecular formula C9H21BN2O3 and a molecular weight of 216.09 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-aminobutanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-aminobutanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID53362790
Molecular FormulaC9H21BN2O3
Molecular Weight216.09 g/mol
Exact Mass216.16
IUPAC Name[(1R)-1-[[(2S)-2-aminobutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC[C@H](N)C(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C9H21BN2O3/c1-4-7(11)9(13)12-8(10(14)15)5-6(2)3/h6-8,14-15H,4-5,11H2,1-3H3,(H,12,13)/t7-,8-/m0/s1
InChIKeyGCAUCSIDAMISFT-YUMQZZPRSA-N
XLogP-0.73
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.09
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Talabostat
CID 6918572
D-Val-L-boroPro
CID 9942554
[(2R)-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]boronic acid
CID 10584166
(S)-2-(S)-Amino-1-(2-boron-dihydroxide-pyrrolidine)-3-methyl-butan-1-one
CID 10798659
Val-boroAla
CID 25132160
(R)-1-((S)-2,4-diaminobutanamido)pentylboronic acid
CID 11608317
(S)-2,4-Diamino-N-((R)-1-boron-dihydroxide-pentyl)-butyramide
CID 44403353
(1-((S)-2-Amino-3-methylbutanoyl)pyrrolidin-2-yl)boronic acid
CID 10130575
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-methylbutanamide
CID 11748635
B-((1R)-1-((2-Aminoacetyl)amino)-3-methylbutyl)boronic acid
CID 53362658
((R)-1-((S)-2-Aminopropanamido)-3-methylbutyl)boronic acid
CID 53362661
Sar-boroLeu
CID 53363010

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-aminobutanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-aminobutanoyl]amino]-3-methylbutyl]boronic acid (CID 53362790) is [(1R)-1-[[(2S)-2-aminobutanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-aminobutanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-aminobutanoyl]amino]-3-methylbutyl]boronic acid is CC[C@H](N)C(=O)N[C@@H](CC(C)C)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-aminobutanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is GCAUCSIDAMISFT-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H21BN2O3/c1-4-7(11)9(13)12-8(10(14)15)5-6(2)3/h6-8,14-15H,4-5,11H2,1-3H3,(H,12,13)/t7-,8-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-aminobutanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-aminobutanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 216.09 g/mol, XLogP of -0.73, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-aminobutanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 53362790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).