3-amino-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid

C18H19N3O2 — CID 139809523

IUPAC3-amino-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid
SMILESNC(CC(=O)O)c1cccc2[nH]c(CCc3ccccc3)nc12
InChIInChI=1S/C18H19N3O2/c19-14(11-17(22)23)13-7-4-8-15-18(13)21-16(20-15)10-9-12-5-2-1-3-6-12/h1-8,14H,9-11,19H2,(H,20,21)(H,22,23)
InChIKeyZTGQOZXCMOKZLU-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.82
Rot. Bonds6

About 3-amino-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid

3-amino-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid (PubChem CID 139809523) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-amino-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid
PubChem CID139809523
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name3-amino-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid
SMILESNC(CC(=O)O)c1cccc2[nH]c(CCc3ccccc3)nc12
InChIInChI=1S/C18H19N3O2/c19-14(11-17(22)23)13-7-4-8-15-18(13)21-16(20-15)10-9-12-5-2-1-3-6-12/h1-8,14H,9-11,19H2,(H,20,21)(H,22,23)
InChIKeyZTGQOZXCMOKZLU-UHFFFAOYSA-N
XLogP2.82
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid?
The IUPAC name of 3-amino-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid (CID 139809523) is 3-amino-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid.
What is the SMILES notation for 3-amino-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid?
The canonical SMILES for 3-amino-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid is NC(CC(=O)O)c1cccc2[nH]c(CCc3ccccc3)nc12.
What is the InChIKey of 3-amino-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid?
The InChIKey is ZTGQOZXCMOKZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c19-14(11-17(22)23)13-7-4-8-15-18(13)21-16(20-15)10-9-12-5-2-1-3-6-12/h1-8,14H,9-11,19H2,(H,20,21)(H,22,23).
What are the key properties of 3-amino-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid?
3-amino-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid has a molecular weight of 309.37 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid is sourced from PubChem (CID 139809523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).