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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-hydroxy-2-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]acetate
CID 22464951
3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid
CID 139809522
ethyl 3-(benzenesulfonamido)-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoate
CID 22465006
ethyl 3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoate
CID 22464950
methyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate
CID 115357526
ethyl (E)-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]prop-2-enoate
CID 22464991
2-[[2-(2-phenylethyl)-1H-benzimidazol-4-yl]methoxymethyl]benzoic acid
CID 57211067
3-amino-3-quinolin-8-ylpropanoic acid
CID 53441937
2-benzyl-1H-benzimidazole-4-carboxamide
CID 154521483
2-benzyl-1H-benzimidazole-4-carbonyl chloride
CID 54137883
5-(1-aminoprop-2-enyl)-3-benzyl-1H-quinoxalin-2-one
CID 69328873
amino-(2-benzylsulfanyl-1H-benzimidazol-4-yl)methanol
CID 142841934

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).