[(2R)-1-amino-1-oxopropan-2-yl] 4-(benzimidazol-1-yl)benzoate

C17H15N3O3 — CID 40681031

IUPAC[(2R)-1-amino-1-oxopropan-2-yl] 4-(benzimidazol-1-yl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(-n2cnc3ccccc32)cc1)C(N)=O
InChIInChI=1S/C17H15N3O3/c1-11(16(18)21)23-17(22)12-6-8-13(9-7-12)20-10-19-14-4-2-3-5-15(14)20/h2-11H,1H3,(H2,18,21)/t11-/m1/s1
InChIKeyOCXGNNRUKSVMST-LLVKDONJSA-N
MW309.33 g/mol
LogP2.06
Rot. Bonds4

About [(2R)-1-amino-1-oxopropan-2-yl] 4-(benzimidazol-1-yl)benzoate

[(2R)-1-amino-1-oxopropan-2-yl] 4-(benzimidazol-1-yl)benzoate (PubChem CID 40681031) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is [(2R)-1-amino-1-oxopropan-2-yl] 4-(benzimidazol-1-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-amino-1-oxopropan-2-yl] 4-(benzimidazol-1-yl)benzoate
PubChem CID40681031
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name[(2R)-1-amino-1-oxopropan-2-yl] 4-(benzimidazol-1-yl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(-n2cnc3ccccc32)cc1)C(N)=O
InChIInChI=1S/C17H15N3O3/c1-11(16(18)21)23-17(22)12-6-8-13(9-7-12)20-10-19-14-4-2-3-5-15(14)20/h2-11H,1H3,(H2,18,21)/t11-/m1/s1
InChIKeyOCXGNNRUKSVMST-LLVKDONJSA-N
XLogP2.06
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 4-(benzimidazol-1-yl)benzoate?
The IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 4-(benzimidazol-1-yl)benzoate (CID 40681031) is [(2R)-1-amino-1-oxopropan-2-yl] 4-(benzimidazol-1-yl)benzoate.
What is the SMILES notation for [(2R)-1-amino-1-oxopropan-2-yl] 4-(benzimidazol-1-yl)benzoate?
The canonical SMILES for [(2R)-1-amino-1-oxopropan-2-yl] 4-(benzimidazol-1-yl)benzoate is C[C@@H](OC(=O)c1ccc(-n2cnc3ccccc32)cc1)C(N)=O.
What is the InChIKey of [(2R)-1-amino-1-oxopropan-2-yl] 4-(benzimidazol-1-yl)benzoate?
The InChIKey is OCXGNNRUKSVMST-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-11(16(18)21)23-17(22)12-6-8-13(9-7-12)20-10-19-14-4-2-3-5-15(14)20/h2-11H,1H3,(H2,18,21)/t11-/m1/s1.
What are the key properties of [(2R)-1-amino-1-oxopropan-2-yl] 4-(benzimidazol-1-yl)benzoate?
[(2R)-1-amino-1-oxopropan-2-yl] 4-(benzimidazol-1-yl)benzoate has a molecular weight of 309.33 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-1-oxopropan-2-yl] 4-(benzimidazol-1-yl)benzoate is sourced from PubChem (CID 40681031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).