methyl 2-amino-3-(benzimidazol-1-yl)propanoate

C11H13N3O2 — CID 20794416

IUPACmethyl 2-amino-3-(benzimidazol-1-yl)propanoate
SMILESCOC(=O)C(N)Cn1cnc2ccccc21
InChIInChI=1S/C11H13N3O2/c1-16-11(15)8(12)6-14-7-13-9-4-2-3-5-10(9)14/h2-5,7-8H,6,12H2,1H3
InChIKeyJHNVBQHBXCTZQY-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.54
Rot. Bonds3

About methyl 2-amino-3-(benzimidazol-1-yl)propanoate

methyl 2-amino-3-(benzimidazol-1-yl)propanoate (PubChem CID 20794416) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 2-amino-3-(benzimidazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(benzimidazol-1-yl)propanoate
PubChem CID20794416
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Namemethyl 2-amino-3-(benzimidazol-1-yl)propanoate
SMILESCOC(=O)C(N)Cn1cnc2ccccc21
InChIInChI=1S/C11H13N3O2/c1-16-11(15)8(12)6-14-7-13-9-4-2-3-5-10(9)14/h2-5,7-8H,6,12H2,1H3
InChIKeyJHNVBQHBXCTZQY-UHFFFAOYSA-N
XLogP0.54
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(benzimidazol-1-yl)propanoate?
The IUPAC name of methyl 2-amino-3-(benzimidazol-1-yl)propanoate (CID 20794416) is methyl 2-amino-3-(benzimidazol-1-yl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(benzimidazol-1-yl)propanoate?
The canonical SMILES for methyl 2-amino-3-(benzimidazol-1-yl)propanoate is COC(=O)C(N)Cn1cnc2ccccc21.
What is the InChIKey of methyl 2-amino-3-(benzimidazol-1-yl)propanoate?
The InChIKey is JHNVBQHBXCTZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-16-11(15)8(12)6-14-7-13-9-4-2-3-5-10(9)14/h2-5,7-8H,6,12H2,1H3.
What are the key properties of methyl 2-amino-3-(benzimidazol-1-yl)propanoate?
methyl 2-amino-3-(benzimidazol-1-yl)propanoate has a molecular weight of 219.24 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(benzimidazol-1-yl)propanoate is sourced from PubChem (CID 20794416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).