[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid

C23H31BN2O4 — CID 71720327

IUPAC[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccccc1)B(O)O
InChIInChI=1S/C23H31BN2O4/c1-17(2)15-21(24(29)30)26-23(28)20(16-19-11-7-4-8-12-19)25-22(27)14-13-18-9-5-3-6-10-18/h3-12,17,20-21,29-30H,13-16H2,1-2H3,(H,25,27)(H,26,28)/t20-,21+/m0/s1
InChIKeyALDKKIACGNGVQW-LEWJYISDSA-N
MW410.32 g/mol
LogP1.89
Rot. Bonds11

About [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid

[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid (PubChem CID 71720327) has the molecular formula C23H31BN2O4 and a molecular weight of 410.32 g/mol. Its IUPAC name is [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid
PubChem CID71720327
Molecular FormulaC23H31BN2O4
Molecular Weight410.32 g/mol
Exact Mass410.24
IUPAC Name[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccccc1)B(O)O
InChIInChI=1S/C23H31BN2O4/c1-17(2)15-21(24(29)30)26-23(28)20(16-19-11-7-4-8-12-19)25-22(27)14-13-18-9-5-3-6-10-18/h3-12,17,20-21,29-30H,13-16H2,1-2H3,(H,25,27)(H,26,28)/t20-,21+/m0/s1
InChIKeyALDKKIACGNGVQW-LEWJYISDSA-N
XLogP1.89
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid (CID 71720327) is [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid is CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccccc1)B(O)O.
What is the InChIKey of [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid?
The InChIKey is ALDKKIACGNGVQW-LEWJYISDSA-N. The full InChI is InChI=1S/C23H31BN2O4/c1-17(2)15-21(24(29)30)26-23(28)20(16-19-11-7-4-8-12-19)25-22(27)14-13-18-9-5-3-6-10-18/h3-12,17,20-21,29-30H,13-16H2,1-2H3,(H,25,27)(H,26,28)/t20-,21+/m0/s1.
What are the key properties of [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid?
[(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid has a molecular weight of 410.32 g/mol, XLogP of 1.89, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-methyl-1-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 71720327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).