[(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid

C28H30BN3O4 — CID 44583213

IUPAC[(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1ccc2ccccc2n1)B(O)O
InChIInChI=1S/C28H30BN3O4/c1-18(2)16-26(29(35)36)32-28(34)25(17-21-11-7-10-19-8-3-5-12-22(19)21)31-27(33)24-15-14-20-9-4-6-13-23(20)30-24/h3-15,18,25-26,35-36H,16-17H2,1-2H3,(H,31,33)(H,32,34)/t25-,26-/m0/s1
InChIKeyIWNZVBZMSKDYJW-UIOOFZCWSA-N
MW483.38 g/mol
LogP3.27
Rot. Bonds9

About [(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid (PubChem CID 44583213) has the molecular formula C28H30BN3O4 and a molecular weight of 483.38 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid
PubChem CID44583213
Molecular FormulaC28H30BN3O4
Molecular Weight483.38 g/mol
Exact Mass483.23
IUPAC Name[(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1ccc2ccccc2n1)B(O)O
InChIInChI=1S/C28H30BN3O4/c1-18(2)16-26(29(35)36)32-28(34)25(17-21-11-7-10-19-8-3-5-12-22(19)21)31-27(33)24-15-14-20-9-4-6-13-23(20)30-24/h3-15,18,25-26,35-36H,16-17H2,1-2H3,(H,31,33)(H,32,34)/t25-,26-/m0/s1
InChIKeyIWNZVBZMSKDYJW-UIOOFZCWSA-N
XLogP3.27
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.38
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 [(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid (CID 44583213) is [(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1ccc2ccccc2n1)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
The InChIKey is IWNZVBZMSKDYJW-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H30BN3O4/c1-18(2)16-26(29(35)36)32-28(34)25(17-21-11-7-10-19-8-3-5-12-22(19)21)31-27(33)24-15-14-20-9-4-6-13-23(20)30-24/h3-15,18,25-26,35-36H,16-17H2,1-2H3,(H,31,33)(H,32,34)/t25-,26-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid has a molecular weight of 483.38 g/mol, XLogP of 3.27, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(quinoline-2-carbonylamino)propanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 44583213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).