[(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-phenylethyl]boronic acid

C13H21BN2O3 — CID 74765887

IUPAC[(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-phenylethyl]boronic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)B(O)O
InChIInChI=1S/C13H21BN2O3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12,18-19H,8,15H2,1-2H3,(H,16,17)/t11-,12-/m0/s1
InChIKeyOZGKRRRAJOYNGL-RYUDHWBXSA-N
MW264.13 g/mol
LogP-0.29
Rot. Bonds6

About [(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-phenylethyl]boronic acid

[(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-phenylethyl]boronic acid (PubChem CID 74765887) has the molecular formula C13H21BN2O3 and a molecular weight of 264.13 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-phenylethyl]boronic acid
PubChem CID74765887
Molecular FormulaC13H21BN2O3
Molecular Weight264.13 g/mol
Exact Mass264.16
IUPAC Name[(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-phenylethyl]boronic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)B(O)O
InChIInChI=1S/C13H21BN2O3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12,18-19H,8,15H2,1-2H3,(H,16,17)/t11-,12-/m0/s1
InChIKeyOZGKRRRAJOYNGL-RYUDHWBXSA-N
XLogP-0.29
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.13
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-phenylethyl]boronic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-2-amino-3-methyl-N-(1-phenylpropan-2-yl)butanamide
CID 79012840
(2S)-2-amino-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methylbutanamide
CID 10988719
2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide
CID 55168250
(2R)-2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide
CID 79013366
(2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
CID 10368652
(2R)-2-amino-3-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 11003677
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842
[(1R)-1-[(3-anilino-2-methyl-3-oxopropanoyl)amino]-2-phenylethyl]boronic acid
CID 169258199
[(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 118989385
[(1R)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]boronic acid
CID 74765795
3-[(2-amino-3-methylbutanoyl)amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18232283
benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 139783706

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-phenylethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-phenylethyl]boronic acid (CID 74765887) is [(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-phenylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-phenylethyl]boronic acid is CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-phenylethyl]boronic acid?
The InChIKey is OZGKRRRAJOYNGL-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H21BN2O3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12,18-19H,8,15H2,1-2H3,(H,16,17)/t11-,12-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-phenylethyl]boronic acid?
[(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-phenylethyl]boronic acid has a molecular weight of 264.13 g/mol, XLogP of -0.29, 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-amino-3-methylbutanoyl]amino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 74765887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).