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

C23H32BN3O5 — CID 71719717

IUPAC[(1S)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)N1CCOCC1)B(O)O
InChIInChI=1S/C23H32BN3O5/c1-16(2)14-21(24(30)31)26-22(28)20(25-23(29)27-10-12-32-13-11-27)15-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16,20-21,30-31H,10-15H2,1-2H3,(H,25,29)(H,26,28)/t20-,21+/m0/s1
InChIKeyMQMHIOPMTAJOHV-LEWJYISDSA-N
MW441.34 g/mol
LogP1.34
Rot. Bonds8

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

[(1S)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid (PubChem CID 71719717) has the molecular formula C23H32BN3O5 and a molecular weight of 441.34 g/mol. Its IUPAC name is [(1S)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1S)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid
PubChem CID71719717
Molecular FormulaC23H32BN3O5
Molecular Weight441.34 g/mol
Exact Mass441.24
IUPAC Name[(1S)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)N1CCOCC1)B(O)O
InChIInChI=1S/C23H32BN3O5/c1-16(2)14-21(24(30)31)26-22(28)20(25-23(29)27-10-12-32-13-11-27)15-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16,20-21,30-31H,10-15H2,1-2H3,(H,25,29)(H,26,28)/t20-,21+/m0/s1
InChIKeyMQMHIOPMTAJOHV-LEWJYISDSA-N
XLogP1.34
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 51.34
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 [(1S)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1S)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid (CID 71719717) is [(1S)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1S)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1S)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid is CC(C)C[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)N1CCOCC1)B(O)O.
What is the InChIKey of [(1S)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid?
The InChIKey is MQMHIOPMTAJOHV-LEWJYISDSA-N. The full InChI is InChI=1S/C23H32BN3O5/c1-16(2)14-21(24(30)31)26-22(28)20(25-23(29)27-10-12-32-13-11-27)15-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16,20-21,30-31H,10-15H2,1-2H3,(H,25,29)(H,26,28)/t20-,21+/m0/s1.
What are the key properties of [(1S)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid?
[(1S)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid has a molecular weight of 441.34 g/mol, XLogP of 1.34, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 71719717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).