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

C14H23BN2O3 — CID 118989385

IUPAC[(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)B(O)O
InChIInChI=1S/C14H23BN2O3/c1-10(2)8-13(15(19)20)17-14(18)12(16)9-11-6-4-3-5-7-11/h3-7,10,12-13,19-20H,8-9,16H2,1-2H3,(H,17,18)/t12-,13+/m0/s1
InChIKeyHCSFPFDGDYVJDD-QWHCGFSZSA-N
MW278.16 g/mol
LogP0.10
Rot. Bonds7

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

[(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 118989385) has the molecular formula C14H23BN2O3 and a molecular weight of 278.16 g/mol. Its IUPAC name is [(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID118989385
Molecular FormulaC14H23BN2O3
Molecular Weight278.16 g/mol
Exact Mass278.18
IUPAC Name[(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)B(O)O
InChIInChI=1S/C14H23BN2O3/c1-10(2)8-13(15(19)20)17-14(18)12(16)9-11-6-4-3-5-7-11/h3-7,10,12-13,19-20H,8-9,16H2,1-2H3,(H,17,18)/t12-,13+/m0/s1
InChIKeyHCSFPFDGDYVJDD-QWHCGFSZSA-N
XLogP0.10
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]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

[(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]boronic acid
CID 74765736
[1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid
CID 3745541
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
2-amino-3-phenyl-N-propan-2-ylpropanamide
CID 15926064
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 134827658
[(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-phenylethyl]boronic acid
CID 74765887
[3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid
CID 3850789
(2R)-2-amino-N-butan-2-yl-3-phenylpropanamide
CID 78985447
2-amino-3-phenyl-N-(1-phenylethyl)propanamide
CID 24709310
2-amino-N-(1-methylsulfinylpropan-2-yl)-3-phenylpropanamide
CID 113486466
4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18223244

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid (CID 118989385) is [(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)B(O)O.
What is the InChIKey of [(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is HCSFPFDGDYVJDD-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H23BN2O3/c1-10(2)8-13(15(19)20)17-14(18)12(16)9-11-6-4-3-5-7-11/h3-7,10,12-13,19-20H,8-9,16H2,1-2H3,(H,17,18)/t12-,13+/m0/s1.
What are the key properties of [(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
[(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 278.16 g/mol, XLogP of 0.10, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 118989385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).