[(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]boronic acid

C11H17BN2O3 — CID 74765736

IUPAC[(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]boronic acid
SMILESC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)B(O)O
InChIInChI=1S/C11H17BN2O3/c1-8(12(16)17)14-11(15)10(13)7-9-5-3-2-4-6-9/h2-6,8,10,16-17H,7,13H2,1H3,(H,14,15)/t8-,10-/m0/s1
InChIKeyNSYYAAGUDRGYOR-WPRPVWTQSA-N
MW236.08 g/mol
LogP-0.93
Rot. Bonds5

About [(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]boronic acid

[(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]boronic acid (PubChem CID 74765736) has the molecular formula C11H17BN2O3 and a molecular weight of 236.08 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]boronic acid
PubChem CID74765736
Molecular FormulaC11H17BN2O3
Molecular Weight236.08 g/mol
Exact Mass236.13
IUPAC Name[(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]boronic acid
SMILESC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)B(O)O
InChIInChI=1S/C11H17BN2O3/c1-8(12(16)17)14-11(15)10(13)7-9-5-3-2-4-6-9/h2-6,8,10,16-17H,7,13H2,1H3,(H,14,15)/t8-,10-/m0/s1
InChIKeyNSYYAAGUDRGYOR-WPRPVWTQSA-N
XLogP-0.93
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.08
LogP ≤ 5-0.93
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-phenylpropanoyl]amino]ethyl]boronic acid with MolForge

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Related Compounds

[(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 118989385
2-amino-3-phenyl-N-propan-2-ylpropanamide
CID 15926064
(2R)-2-amino-N-butan-2-yl-3-phenylpropanamide
CID 78985447
2-amino-3-phenyl-N-(1-phenylethyl)propanamide
CID 24709310
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
2-amino-N-(1-methylsulfinylpropan-2-yl)-3-phenylpropanamide
CID 113486466
1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylphosphonous acid
CID 22811613
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 11059230
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]propanoic acid
CID 18223062
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]boronic acid (CID 74765736) is [(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]boronic acid is C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]boronic acid?
The InChIKey is NSYYAAGUDRGYOR-WPRPVWTQSA-N. The full InChI is InChI=1S/C11H17BN2O3/c1-8(12(16)17)14-11(15)10(13)7-9-5-3-2-4-6-9/h2-6,8,10,16-17H,7,13H2,1H3,(H,14,15)/t8-,10-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]boronic acid?
[(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]boronic acid has a molecular weight of 236.08 g/mol, XLogP of -0.93, 5 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-phenylpropanoyl]amino]ethyl]boronic acid is sourced from PubChem (CID 74765736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).