2-acetamido-3-(benzimidazol-1-yl)propanoic acid

C12H13N3O3 — CID 64583290

IUPAC2-acetamido-3-(benzimidazol-1-yl)propanoic acid
SMILESCC(=O)NC(Cn1cnc2ccccc21)C(=O)O
InChIInChI=1S/C12H13N3O3/c1-8(16)14-10(12(17)18)6-15-7-13-9-4-2-3-5-11(9)15/h2-5,7,10H,6H2,1H3,(H,14,16)(H,17,18)
InChIKeyPFVFRWNGRZXWMJ-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.63
Rot. Bonds4

About 2-acetamido-3-(benzimidazol-1-yl)propanoic acid

2-acetamido-3-(benzimidazol-1-yl)propanoic acid (PubChem CID 64583290) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-acetamido-3-(benzimidazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(benzimidazol-1-yl)propanoic acid
PubChem CID64583290
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-acetamido-3-(benzimidazol-1-yl)propanoic acid
SMILESCC(=O)NC(Cn1cnc2ccccc21)C(=O)O
InChIInChI=1S/C12H13N3O3/c1-8(16)14-10(12(17)18)6-15-7-13-9-4-2-3-5-11(9)15/h2-5,7,10H,6H2,1H3,(H,14,16)(H,17,18)
InChIKeyPFVFRWNGRZXWMJ-UHFFFAOYSA-N
XLogP0.63
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(benzimidazol-1-yl)-2-methylpropanoic acid
CID 806595
3-(benzimidazol-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 165479487
3-(benzimidazol-1-yl)-2-methylpropanamide
CID 112688309
methyl 2-amino-3-(benzimidazol-1-yl)propanoate
CID 20794416
2-acetamido-3-(3-methylindol-1-yl)propanoic acid
CID 64581102
methyl 3-(benzimidazol-1-yl)-2-phenylpropanoate
CID 64567462
(3S,4R)-5-(benzimidazol-1-yl)-4-hydroxy-3-methylpentan-2-one
CID 166448813
1-(benzimidazol-1-yl)propan-2-ol
CID 22504258
1-(benzimidazol-1-yl)-3-methylbut-3-en-2-ol
CID 105110467
2-acetamido-3-[2-(cyanomethyl)benzimidazol-1-yl]propanoic acid
CID 64582098
[(2S)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate
CID 1077021
4-[[2-(benzimidazol-1-yl)acetyl]amino]-2-methylbutanoic acid
CID 80538626

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(benzimidazol-1-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(benzimidazol-1-yl)propanoic acid (CID 64583290) is 2-acetamido-3-(benzimidazol-1-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(benzimidazol-1-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(benzimidazol-1-yl)propanoic acid is CC(=O)NC(Cn1cnc2ccccc21)C(=O)O.
What is the InChIKey of 2-acetamido-3-(benzimidazol-1-yl)propanoic acid?
The InChIKey is PFVFRWNGRZXWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8(16)14-10(12(17)18)6-15-7-13-9-4-2-3-5-11(9)15/h2-5,7,10H,6H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-acetamido-3-(benzimidazol-1-yl)propanoic acid?
2-acetamido-3-(benzimidazol-1-yl)propanoic acid has a molecular weight of 247.25 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(benzimidazol-1-yl)propanoic acid is sourced from PubChem (CID 64583290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).