methyl 2-[3-(benzimidazol-1-yl)propanoylamino]propanoate

C14H17N3O3 — CID 60675736

IUPACmethyl 2-[3-(benzimidazol-1-yl)propanoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)CCn1cnc2ccccc21
InChIInChI=1S/C14H17N3O3/c1-10(14(19)20-2)16-13(18)7-8-17-9-15-11-5-3-4-6-12(11)17/h3-6,9-10H,7-8H2,1-2H3,(H,16,18)
InChIKeyNTAMAMNGDUORBZ-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.10
Rot. Bonds5

About methyl 2-[3-(benzimidazol-1-yl)propanoylamino]propanoate

methyl 2-[3-(benzimidazol-1-yl)propanoylamino]propanoate (PubChem CID 60675736) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl 2-[3-(benzimidazol-1-yl)propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-(benzimidazol-1-yl)propanoylamino]propanoate
PubChem CID60675736
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Namemethyl 2-[3-(benzimidazol-1-yl)propanoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)CCn1cnc2ccccc21
InChIInChI=1S/C14H17N3O3/c1-10(14(19)20-2)16-13(18)7-8-17-9-15-11-5-3-4-6-12(11)17/h3-6,9-10H,7-8H2,1-2H3,(H,16,18)
InChIKeyNTAMAMNGDUORBZ-UHFFFAOYSA-N
XLogP1.10
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl (3R)-3-[3-(benzimidazol-1-yl)propanoylamino]-3-phenylpropanoate
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3-(benzimidazol-1-yl)-N-[1-(4-ethylphenyl)ethyl]propanamide
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methyl 2-amino-3-(benzimidazol-1-yl)propanoate
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3-(benzimidazol-1-yl)-N-[2-(methylamino)propyl]propanamide
CID 120827403
3-[3-(benzimidazol-1-yl)propanoylamino]-2-hydroxypropanamide
CID 107362610
3-(benzimidazol-1-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]propanamide
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N-(1-aminohexan-2-yl)-3-(benzimidazol-1-yl)propanamide;dihydrochloride
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2-[3-(benzimidazol-1-yl)propanoylamino]oxyacetic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(benzimidazol-1-yl)propanoylamino]propanoate?
The IUPAC name of methyl 2-[3-(benzimidazol-1-yl)propanoylamino]propanoate (CID 60675736) is methyl 2-[3-(benzimidazol-1-yl)propanoylamino]propanoate.
What is the SMILES notation for methyl 2-[3-(benzimidazol-1-yl)propanoylamino]propanoate?
The canonical SMILES for methyl 2-[3-(benzimidazol-1-yl)propanoylamino]propanoate is COC(=O)C(C)NC(=O)CCn1cnc2ccccc21.
What is the InChIKey of methyl 2-[3-(benzimidazol-1-yl)propanoylamino]propanoate?
The InChIKey is NTAMAMNGDUORBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-10(14(19)20-2)16-13(18)7-8-17-9-15-11-5-3-4-6-12(11)17/h3-6,9-10H,7-8H2,1-2H3,(H,16,18).
What are the key properties of methyl 2-[3-(benzimidazol-1-yl)propanoylamino]propanoate?
methyl 2-[3-(benzimidazol-1-yl)propanoylamino]propanoate has a molecular weight of 275.31 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(benzimidazol-1-yl)propanoylamino]propanoate is sourced from PubChem (CID 60675736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).