[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-quinolin-2-ylpropanoyl]amino]butyl]boronic acid

C22H31BN4O5 — CID 44582961

IUPAC[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-quinolin-2-ylpropanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)N1CCOCC1)B(O)O
InChIInChI=1S/C22H31BN4O5/c1-15(2)13-20(23(30)31)26-21(28)19(25-22(29)27-9-11-32-12-10-27)14-17-8-7-16-5-3-4-6-18(16)24-17/h3-8,15,19-20,30-31H,9-14H2,1-2H3,(H,25,29)(H,26,28)/t19-,20-/m0/s1
InChIKeyHSYQYMHNNXVVIB-PMACEKPBSA-N
MW442.33 g/mol
LogP0.73
Rot. Bonds8

About [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-quinolin-2-ylpropanoyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-quinolin-2-ylpropanoyl]amino]butyl]boronic acid (PubChem CID 44582961) has the molecular formula C22H31BN4O5 and a molecular weight of 442.33 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-quinolin-2-ylpropanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-quinolin-2-ylpropanoyl]amino]butyl]boronic acid
PubChem CID44582961
Molecular FormulaC22H31BN4O5
Molecular Weight442.33 g/mol
Exact Mass442.24
IUPAC Name[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-quinolin-2-ylpropanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)N1CCOCC1)B(O)O
InChIInChI=1S/C22H31BN4O5/c1-15(2)13-20(23(30)31)26-21(28)19(25-22(29)27-9-11-32-12-10-27)14-17-8-7-16-5-3-4-6-18(16)24-17/h3-8,15,19-20,30-31H,9-14H2,1-2H3,(H,25,29)(H,26,28)/t19-,20-/m0/s1
InChIKeyHSYQYMHNNXVVIB-PMACEKPBSA-N
XLogP0.73
TPSA124.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-2-(morpholine-4-carbonylamino)-3-quinolin-2-ylpropanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-quinolin-2-ylpropanoyl]amino]butyl]boronic acid (CID 44582961) is [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-quinolin-2-ylpropanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-quinolin-2-ylpropanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-quinolin-2-ylpropanoyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)N1CCOCC1)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-quinolin-2-ylpropanoyl]amino]butyl]boronic acid?
The InChIKey is HSYQYMHNNXVVIB-PMACEKPBSA-N. The full InChI is InChI=1S/C22H31BN4O5/c1-15(2)13-20(23(30)31)26-21(28)19(25-22(29)27-9-11-32-12-10-27)14-17-8-7-16-5-3-4-6-18(16)24-17/h3-8,15,19-20,30-31H,9-14H2,1-2H3,(H,25,29)(H,26,28)/t19-,20-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-quinolin-2-ylpropanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-quinolin-2-ylpropanoyl]amino]butyl]boronic acid has a molecular weight of 442.33 g/mol, XLogP of 0.73, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-quinolin-2-ylpropanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 44582961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).