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

C18H29BN4O5 — CID 44582939

IUPAC[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-pyridin-3-ylpropanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)N1CCOCC1)B(O)O
InChIInChI=1S/C18H29BN4O5/c1-13(2)10-16(19(26)27)22-17(24)15(11-14-4-3-5-20-12-14)21-18(25)23-6-8-28-9-7-23/h3-5,12-13,15-16,26-27H,6-11H2,1-2H3,(H,21,25)(H,22,24)/t15-,16-/m0/s1
InChIKeyXRMGLUOJDXKSET-HOTGVXAUSA-N
MW392.27 g/mol
LogP-0.42
Rot. Bonds8

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

[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-pyridin-3-ylpropanoyl]amino]butyl]boronic acid (PubChem CID 44582939) has the molecular formula C18H29BN4O5 and a molecular weight of 392.27 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-pyridin-3-ylpropanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-pyridin-3-ylpropanoyl]amino]butyl]boronic acid
PubChem CID44582939
Molecular FormulaC18H29BN4O5
Molecular Weight392.27 g/mol
Exact Mass392.22
IUPAC Name[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-pyridin-3-ylpropanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)N1CCOCC1)B(O)O
InChIInChI=1S/C18H29BN4O5/c1-13(2)10-16(19(26)27)22-17(24)15(11-14-4-3-5-20-12-14)21-18(25)23-6-8-28-9-7-23/h3-5,12-13,15-16,26-27H,6-11H2,1-2H3,(H,21,25)(H,22,24)/t15-,16-/m0/s1
InChIKeyXRMGLUOJDXKSET-HOTGVXAUSA-N
XLogP-0.42
TPSA124.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 5-0.42
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-pyridin-3-ylpropanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-pyridin-3-ylpropanoyl]amino]butyl]boronic acid (CID 44582939) is [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-pyridin-3-ylpropanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-pyridin-3-ylpropanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-pyridin-3-ylpropanoyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)N1CCOCC1)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-pyridin-3-ylpropanoyl]amino]butyl]boronic acid?
The InChIKey is XRMGLUOJDXKSET-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H29BN4O5/c1-13(2)10-16(19(26)27)22-17(24)15(11-14-4-3-5-20-12-14)21-18(25)23-6-8-28-9-7-23/h3-5,12-13,15-16,26-27H,6-11H2,1-2H3,(H,21,25)(H,22,24)/t15-,16-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-pyridin-3-ylpropanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-pyridin-3-ylpropanoyl]amino]butyl]boronic acid has a molecular weight of 392.27 g/mol, XLogP of -0.42, 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-pyridin-3-ylpropanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 44582939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).