[(1R)-3-methyl-1-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]butyl]boronic acid

C12H20BN3O5 — CID 153186851

IUPAC[(1R)-3-methyl-1-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]butyl]boronic acid
SMILESCc1cc(C(=O)NCC(=O)N[C@@H](CC(C)C)B(O)O)no1
InChIInChI=1S/C12H20BN3O5/c1-7(2)4-10(13(19)20)15-11(17)6-14-12(18)9-5-8(3)21-16-9/h5,7,10,19-20H,4,6H2,1-3H3,(H,14,18)(H,15,17)/t10-/m0/s1
InChIKeyWHGFEYAZNDVANN-JTQLQIEISA-N
MW297.12 g/mol
LogP-0.74
Rot. Bonds7

About [(1R)-3-methyl-1-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]butyl]boronic acid (PubChem CID 153186851) has the molecular formula C12H20BN3O5 and a molecular weight of 297.12 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]butyl]boronic acid
PubChem CID153186851
Molecular FormulaC12H20BN3O5
Molecular Weight297.12 g/mol
Exact Mass297.15
IUPAC Name[(1R)-3-methyl-1-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]butyl]boronic acid
SMILESCc1cc(C(=O)NCC(=O)N[C@@H](CC(C)C)B(O)O)no1
InChIInChI=1S/C12H20BN3O5/c1-7(2)4-10(13(19)20)15-11(17)6-14-12(18)9-5-8(3)21-16-9/h5,7,10,19-20H,4,6H2,1-3H3,(H,14,18)(H,15,17)/t10-/m0/s1
InChIKeyWHGFEYAZNDVANN-JTQLQIEISA-N
XLogP-0.74
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.12
LogP ≤ 5-0.74
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-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]butyl]boronic acid (CID 153186851) is [(1R)-3-methyl-1-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]butyl]boronic acid is Cc1cc(C(=O)NCC(=O)N[C@@H](CC(C)C)B(O)O)no1.
What is the InChIKey of [(1R)-3-methyl-1-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]butyl]boronic acid?
The InChIKey is WHGFEYAZNDVANN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20BN3O5/c1-7(2)4-10(13(19)20)15-11(17)6-14-12(18)9-5-8(3)21-16-9/h5,7,10,19-20H,4,6H2,1-3H3,(H,14,18)(H,15,17)/t10-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]butyl]boronic acid has a molecular weight of 297.12 g/mol, XLogP of -0.74, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]butyl]boronic acid is sourced from PubChem (CID 153186851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).