2-benzyl-3-(1H-imidazol-5-yl)propanoic acid

C13H14N2O2 — CID 10105257

IUPAC2-benzyl-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1)Cc1cnc[nH]1
InChIInChI=1S/C13H14N2O2/c16-13(17)11(7-12-8-14-9-15-12)6-10-4-2-1-3-5-10/h1-5,8-9,11H,6-7H2,(H,14,15)(H,16,17)
InChIKeyFIRWNPLLGCTCRF-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.90
Rot. Bonds5

About 2-benzyl-3-(1H-imidazol-5-yl)propanoic acid

2-benzyl-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 10105257) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-benzyl-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID10105257
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-benzyl-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1)Cc1cnc[nH]1
InChIInChI=1S/C13H14N2O2/c16-13(17)11(7-12-8-14-9-15-12)6-10-4-2-1-3-5-10/h1-5,8-9,11H,6-7H2,(H,14,15)(H,16,17)
InChIKeyFIRWNPLLGCTCRF-UHFFFAOYSA-N
XLogP1.90
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Phe-His
CID 9966159
N-Benzoylhistidine
CID 100001
(4-Iodo-phenyl)-acetic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10809147
Histidylphenylalanine
CID 152198
l-Histidyl-l-prolyl-l-phenylalanine
CID 10272250
2-benzyl-3-({1-[2-acetamido-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl}(hydroxy)phosphoryl)propanoic acid
CID 91895992
3-(6-Amino-5-methyl-pyridin-3-yl)-2-(1H-imidazol-4-yl)-propionic acid
CID 9834739
3-(6-aminopyridin-3-yl)-2-(1H-imidazol-4-yl)propionic acid
CID 9837547
3-(4-Iodo-phenyl)-propionic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10620015
4-(4-Iodo-phenyl)-butyric acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10715857
Phenylalanylhistidine zwitterion
CID 146026578
2-benzyl-3-({1-[2-acetamido-3-(1H-imidazol-4-yl)propanamido]-3-methylbutyl}(hydroxy)phosphoryl)propanoic acid
CID 24776233

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-benzyl-3-(1H-imidazol-5-yl)propanoic acid (CID 10105257) is 2-benzyl-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-benzyl-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-benzyl-3-(1H-imidazol-5-yl)propanoic acid is O=C(O)C(Cc1ccccc1)Cc1cnc[nH]1.
What is the InChIKey of 2-benzyl-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is FIRWNPLLGCTCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-13(17)11(7-12-8-14-9-15-12)6-10-4-2-1-3-5-10/h1-5,8-9,11H,6-7H2,(H,14,15)(H,16,17).
What are the key properties of 2-benzyl-3-(1H-imidazol-5-yl)propanoic acid?
2-benzyl-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 230.27 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 10105257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).