3-[3-(1H-benzimidazol-2-yl)propanoyl-methylamino]propanoic acid

C14H17N3O3 — CID 60988746

IUPAC3-[3-(1H-benzimidazol-2-yl)propanoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCc1nc2ccccc2[nH]1
InChIInChI=1S/C14H17N3O3/c1-17(9-8-14(19)20)13(18)7-6-12-15-10-4-2-3-5-11(10)16-12/h2-5H,6-9H2,1H3,(H,15,16)(H,19,20)
InChIKeyGGUMCNBVUHWHAV-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.43
Rot. Bonds6

About 3-[3-(1H-benzimidazol-2-yl)propanoyl-methylamino]propanoic acid

3-[3-(1H-benzimidazol-2-yl)propanoyl-methylamino]propanoic acid (PubChem CID 60988746) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-[3-(1H-benzimidazol-2-yl)propanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(1H-benzimidazol-2-yl)propanoyl-methylamino]propanoic acid
PubChem CID60988746
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-[3-(1H-benzimidazol-2-yl)propanoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCc1nc2ccccc2[nH]1
InChIInChI=1S/C14H17N3O3/c1-17(9-8-14(19)20)13(18)7-6-12-15-10-4-2-3-5-11(10)16-12/h2-5H,6-9H2,1H3,(H,15,16)(H,19,20)
InChIKeyGGUMCNBVUHWHAV-UHFFFAOYSA-N
XLogP1.43
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-benzimidazol-2-yl)-N-methyl-N-[3-(2-methylphenoxy)propyl]propanamide
CID 55898321
3-(1H-benzimidazol-2-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylpropanamide
CID 42114788
3-(1H-benzimidazol-2-yl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpropanamide
CID 37207871
3-(1H-benzimidazol-2-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-methylpropanamide
CID 134334487
3-(1H-benzimidazol-2-yl)-N-(3-hydroxypropyl)-N-propan-2-ylpropanamide
CID 61039048
3-(1H-benzimidazol-2-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylpropanamide
CID 17470683
3-(1H-benzimidazol-2-yl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 43045408
3-(1H-benzimidazol-2-yl)-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 38545493
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-methylurea
CID 78917153
3-(1H-benzimidazol-2-yl)-N-[(2R)-2-phenylpropyl]propanamide
CID 35955679
N-(1H-benzimidazol-2-ylmethyl)-2-methoxy-N-methylacetamide
CID 47159982
2-(1H-benzimidazol-2-ylmethylamino)acetic acid
CID 1081236

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-benzimidazol-2-yl)propanoyl-methylamino]propanoic acid?
The IUPAC name of 3-[3-(1H-benzimidazol-2-yl)propanoyl-methylamino]propanoic acid (CID 60988746) is 3-[3-(1H-benzimidazol-2-yl)propanoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[3-(1H-benzimidazol-2-yl)propanoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[3-(1H-benzimidazol-2-yl)propanoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)CCc1nc2ccccc2[nH]1.
What is the InChIKey of 3-[3-(1H-benzimidazol-2-yl)propanoyl-methylamino]propanoic acid?
The InChIKey is GGUMCNBVUHWHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-17(9-8-14(19)20)13(18)7-6-12-15-10-4-2-3-5-11(10)16-12/h2-5H,6-9H2,1H3,(H,15,16)(H,19,20).
What are the key properties of 3-[3-(1H-benzimidazol-2-yl)propanoyl-methylamino]propanoic acid?
3-[3-(1H-benzimidazol-2-yl)propanoyl-methylamino]propanoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-benzimidazol-2-yl)propanoyl-methylamino]propanoic acid is sourced from PubChem (CID 60988746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).