3-[2-amino-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]propanoic acid

C18H19N3O3 — CID 11221058

IUPAC3-[2-amino-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]propanoic acid
SMILESCOc1cccc(Cn2c(N)nc3cc(CCC(=O)O)ccc32)c1
InChIInChI=1S/C18H19N3O3/c1-24-14-4-2-3-13(9-14)11-21-16-7-5-12(6-8-17(22)23)10-15(16)20-18(21)19/h2-5,7,9-10H,6,8,11H2,1H3,(H2,19,20)(H,22,23)
InChIKeyZQTLGGAJDZDKGD-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.69
Rot. Bonds6

About 3-[2-amino-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]propanoic acid

3-[2-amino-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]propanoic acid (PubChem CID 11221058) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-[2-amino-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-amino-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]propanoic acid
PubChem CID11221058
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name3-[2-amino-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]propanoic acid
SMILESCOc1cccc(Cn2c(N)nc3cc(CCC(=O)O)ccc32)c1
InChIInChI=1S/C18H19N3O3/c1-24-14-4-2-3-13(9-14)11-21-16-7-5-12(6-8-17(22)23)10-15(16)20-18(21)19/h2-5,7,9-10H,6,8,11H2,1H3,(H2,19,20)(H,22,23)
InChIKeyZQTLGGAJDZDKGD-UHFFFAOYSA-N
XLogP2.69
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-amino-1-(1,3-benzodioxol-5-ylmethyl)benzimidazol-5-yl]propanoic acid
CID 11186823
6-fluoro-5-iodo-1-[(3-methoxyphenyl)methyl]benzimidazol-2-amine
CID 66101378
5-bromo-1-[(4-methoxyphenyl)methyl]benzimidazol-2-amine
CID 43661463
5-iodo-1-[(4-methoxyphenyl)methyl]benzimidazol-2-amine
CID 66080984
3-[5-ethoxycarbonyl-1-[(3-methoxyphenyl)methyl]-2,4-dimethylpyrrol-3-yl]propanoic acid
CID 53213796
1-[2-(3-methoxyphenyl)ethyl]-6-methylbenzimidazol-2-amine
CID 107853170
2-amino-N-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)benzimidazole-5-carboxamide
CID 52942290
3-[(2-aminobenzimidazol-1-yl)methyl]benzoic acid
CID 82358949
1-[(3-methoxyphenyl)methyl]-2-(1-phenoxyethyl)-N-(2-phenylethyl)benzimidazole-5-carboxamide
CID 134127016
3-[(3-methoxyphenyl)methyl]-4-oxoquinazoline-2-carboxamide
CID 68724550
3-[3-(3-methoxyphenyl)propanoyl-methylamino]propanoic acid
CID 60989775
4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid
CID 115218804

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-amino-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]propanoic acid (CID 11221058) is 3-[2-amino-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-amino-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-amino-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]propanoic acid is COc1cccc(Cn2c(N)nc3cc(CCC(=O)O)ccc32)c1.
What is the InChIKey of 3-[2-amino-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]propanoic acid?
The InChIKey is ZQTLGGAJDZDKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-24-14-4-2-3-13(9-14)11-21-16-7-5-12(6-8-17(22)23)10-15(16)20-18(21)19/h2-5,7,9-10H,6,8,11H2,1H3,(H2,19,20)(H,22,23).
What are the key properties of 3-[2-amino-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]propanoic acid?
3-[2-amino-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]propanoic acid has a molecular weight of 325.37 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]propanoic acid is sourced from PubChem (CID 11221058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).