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

C12H13N3O3 — CID 142267067

IUPAC3-acetamido-3-(1H-benzimidazol-2-yl)propanoic acid
SMILESCC(=O)NC(CC(=O)O)c1nc2ccccc2[nH]1
InChIInChI=1S/C12H13N3O3/c1-7(16)13-10(6-11(17)18)12-14-8-4-2-3-5-9(8)15-12/h2-5,10H,6H2,1H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyDMXLGKUHQSKZOT-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.21
Rot. Bonds4

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

3-acetamido-3-(1H-benzimidazol-2-yl)propanoic acid (PubChem CID 142267067) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-acetamido-3-(1H-benzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-acetamido-3-(1H-benzimidazol-2-yl)propanoic acid
PubChem CID142267067
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-acetamido-3-(1H-benzimidazol-2-yl)propanoic acid
SMILESCC(=O)NC(CC(=O)O)c1nc2ccccc2[nH]1
InChIInChI=1S/C12H13N3O3/c1-7(16)13-10(6-11(17)18)12-14-8-4-2-3-5-9(8)15-12/h2-5,10H,6H2,1H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyDMXLGKUHQSKZOT-UHFFFAOYSA-N
XLogP1.21
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)pentyl]acetamide
CID 4652021
N-[1-(1H-benzimidazol-2-yl)ethyl]acetamide
CID 3149717
N-[(1S)-1-(1H-benzimidazol-2-yl)propyl]-4-oxo-4-phenylbutanamide
CID 95175043
(2R)-2-amino-N-[1-(1H-benzimidazol-2-yl)propyl]propanamide;dihydrochloride
CID 119871657
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 751231
(3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3-phenylbutanamide
CID 41083085
N-[1,2-bis(1H-benzimidazol-2-yl)ethyl]-2-methylpropanamide
CID 43889855
3-acetamido-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]propanamide
CID 4878970
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-methoxyacetamide
CID 3237629
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-methylpropanamide
CID 7060732
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylbutanamide
CID 2530693

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(1H-benzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-acetamido-3-(1H-benzimidazol-2-yl)propanoic acid (CID 142267067) is 3-acetamido-3-(1H-benzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-acetamido-3-(1H-benzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-acetamido-3-(1H-benzimidazol-2-yl)propanoic acid is CC(=O)NC(CC(=O)O)c1nc2ccccc2[nH]1.
What is the InChIKey of 3-acetamido-3-(1H-benzimidazol-2-yl)propanoic acid?
The InChIKey is DMXLGKUHQSKZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-7(16)13-10(6-11(17)18)12-14-8-4-2-3-5-9(8)15-12/h2-5,10H,6H2,1H3,(H,13,16)(H,14,15)(H,17,18).
What are the key properties of 3-acetamido-3-(1H-benzimidazol-2-yl)propanoic acid?
3-acetamido-3-(1H-benzimidazol-2-yl)propanoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-(1H-benzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 142267067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).