[(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid

C14H23BN4O4 — CID 164612283

IUPAC[(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid
SMILESCC[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C14H23BN4O4/c1-4-10(18-14(21)11-8-16-5-6-17-11)13(20)19-12(15(22)23)7-9(2)3/h5-6,8-10,12,22-23H,4,7H2,1-3H3,(H,18,21)(H,19,20)/t10-,12+/m1/s1
InChIKeyDJWYMFBIYGAXGZ-PWSUYJOCSA-N
MW322.17 g/mol
LogP-0.47
Rot. Bonds8

About [(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid (PubChem CID 164612283) has the molecular formula C14H23BN4O4 and a molecular weight of 322.17 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid
PubChem CID164612283
Molecular FormulaC14H23BN4O4
Molecular Weight322.17 g/mol
Exact Mass322.18
IUPAC Name[(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid
SMILESCC[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C14H23BN4O4/c1-4-10(18-14(21)11-8-16-5-6-17-11)13(20)19-12(15(22)23)7-9(2)3/h5-6,8-10,12,22-23H,4,7H2,1-3H3,(H,18,21)(H,19,20)/t10-,12+/m1/s1
InChIKeyDJWYMFBIYGAXGZ-PWSUYJOCSA-N
XLogP-0.47
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 5-0.47
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-[[(2R)-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid (CID 164612283) is [(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid is CC[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CC(C)C)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid?
The InChIKey is DJWYMFBIYGAXGZ-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H23BN4O4/c1-4-10(18-14(21)11-8-16-5-6-17-11)13(20)19-12(15(22)23)7-9(2)3/h5-6,8-10,12,22-23H,4,7H2,1-3H3,(H,18,21)(H,19,20)/t10-,12+/m1/s1.
What are the key properties of [(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(2R)-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid has a molecular weight of 322.17 g/mol, XLogP of -0.47, 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-[[(2R)-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 164612283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).