[(2R)-4-(1H-benzimidazol-2-yl)-1-methoxy-1-oxobutan-2-yl]azanium

C12H16N3O2+ — CID 6923317

IUPAC[(2R)-4-(1H-benzimidazol-2-yl)-1-methoxy-1-oxobutan-2-yl]azanium
SMILESCOC(=O)[C@H]([NH3+])CCc1nc2ccccc2[nH]1
InChIInChI=1S/C12H15N3O2/c1-17-12(16)8(13)6-7-11-14-9-4-2-3-5-10(9)15-11/h2-5,8H,6-7,13H2,1H3,(H,14,15)/p+1/t8-/m1/s1
InChIKeyBZVSBRDPXVEJDU-MRVPVSSYSA-O
MW234.28 g/mol
LogP0.28
Rot. Bonds4

About [(2R)-4-(1H-benzimidazol-2-yl)-1-methoxy-1-oxobutan-2-yl]azanium

[(2R)-4-(1H-benzimidazol-2-yl)-1-methoxy-1-oxobutan-2-yl]azanium (PubChem CID 6923317) has the molecular formula C12H16N3O2+ and a molecular weight of 234.28 g/mol. Its IUPAC name is [(2R)-4-(1H-benzimidazol-2-yl)-1-methoxy-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2R)-4-(1H-benzimidazol-2-yl)-1-methoxy-1-oxobutan-2-yl]azanium
PubChem CID6923317
Molecular FormulaC12H16N3O2+
Molecular Weight234.28 g/mol
Exact Mass234.12
IUPAC Name[(2R)-4-(1H-benzimidazol-2-yl)-1-methoxy-1-oxobutan-2-yl]azanium
SMILESCOC(=O)[C@H]([NH3+])CCc1nc2ccccc2[nH]1
InChIInChI=1S/C12H15N3O2/c1-17-12(16)8(13)6-7-11-14-9-4-2-3-5-10(9)15-11/h2-5,8H,6-7,13H2,1H3,(H,14,15)/p+1/t8-/m1/s1
InChIKeyBZVSBRDPXVEJDU-MRVPVSSYSA-O
XLogP0.28
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-phenylacetate
CID 95065188
methyl 6-(1H-benzimidazol-2-yl)hexanoate
CID 11265100
(2R)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 119835125
ethyl 5-(1H-benzimidazol-2-yl)-2-sulfanylpentanoate
CID 19889647
methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-phenylpropanoate
CID 25350540
2-(1H-benzimidazol-2-yl)ethyl-trihydroxyphosphanium
CID 70879958
(2S)-2-benzamido-4-(1H-benzimidazol-2-yl)butanoic acid
CID 746051
4-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]pentanamide;dihydrochloride
CID 120564313
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpropanamide
CID 2140210
ethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate
CID 110461546
methyl 2-[2-(1H-benzimidazol-2-yl)ethylsulfamoyl]acetate
CID 61456840
4-amino-N-[3-(1H-benzimidazol-2-yl)propyl]pentanamide
CID 120564390

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(1H-benzimidazol-2-yl)-1-methoxy-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2R)-4-(1H-benzimidazol-2-yl)-1-methoxy-1-oxobutan-2-yl]azanium (CID 6923317) is [(2R)-4-(1H-benzimidazol-2-yl)-1-methoxy-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2R)-4-(1H-benzimidazol-2-yl)-1-methoxy-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2R)-4-(1H-benzimidazol-2-yl)-1-methoxy-1-oxobutan-2-yl]azanium is COC(=O)[C@H]([NH3+])CCc1nc2ccccc2[nH]1.
What is the InChIKey of [(2R)-4-(1H-benzimidazol-2-yl)-1-methoxy-1-oxobutan-2-yl]azanium?
The InChIKey is BZVSBRDPXVEJDU-MRVPVSSYSA-O. The full InChI is InChI=1S/C12H15N3O2/c1-17-12(16)8(13)6-7-11-14-9-4-2-3-5-10(9)15-11/h2-5,8H,6-7,13H2,1H3,(H,14,15)/p+1/t8-/m1/s1.
What are the key properties of [(2R)-4-(1H-benzimidazol-2-yl)-1-methoxy-1-oxobutan-2-yl]azanium?
[(2R)-4-(1H-benzimidazol-2-yl)-1-methoxy-1-oxobutan-2-yl]azanium has a molecular weight of 234.28 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(1H-benzimidazol-2-yl)-1-methoxy-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 6923317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).