1H-Imidazole-5-propanoic acid

C6H8N2O2 — CID 70630

IUPAC3-(1H-imidazol-5-yl)propanoic acid
SMILESC1=C(NC=N1)CCC(=O)O
InChIInChI=1S/C6H8N2O2/c9-6(10)2-1-5-3-7-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)
InChIKeyZCKYOWGFRHAZIQ-UHFFFAOYSA-N
MW140.14 g/mol
LogP-0.30
Rot. Bonds3

About 1H-Imidazole-5-propanoic acid

1H-Imidazole-5-propanoic acid (PubChem CID 70630) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name1H-Imidazole-5-propanoic acid
PubChem CID70630
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name3-(1H-imidazol-5-yl)propanoic acid
SMILESC1=C(NC=N1)CCC(=O)O
InChIInChI=1S/C6H8N2O2/c9-6(10)2-1-5-3-7-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)
InChIKeyZCKYOWGFRHAZIQ-UHFFFAOYSA-N
XLogP-0.30
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity127

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

L-Histidine
CID 6274
Carnosine
CID 439224
L-Histidinol
CID 165271
3-Methyl-L-Histidine
CID 64969
1H-Imidazole-5-acetic acid
CID 96215
1-Methyl-L-histidine
CID 92105
(2S)-2-ammonio-3-(1H-imidazol-4-yl)propanoate
CID 6971009
D-Histidine
CID 71083
Histidine Monohydrochloride
CID 66091
DL-histidine
CID 773
N-Acetyl-L-histidine
CID 75619
UK 396082
CID 11241908

Frequently Asked Questions

What is the IUPAC name of 1H-Imidazole-5-propanoic acid?
The IUPAC name of 1H-Imidazole-5-propanoic acid (CID 70630) is 3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 1H-Imidazole-5-propanoic acid?
The canonical SMILES for 1H-Imidazole-5-propanoic acid is C1=C(NC=N1)CCC(=O)O.
What is the InChIKey of 1H-Imidazole-5-propanoic acid?
The InChIKey is ZCKYOWGFRHAZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c9-6(10)2-1-5-3-7-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10).
What are the key properties of 1H-Imidazole-5-propanoic acid?
1H-Imidazole-5-propanoic acid has a molecular weight of 140.14 g/mol, XLogP of -0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-Imidazole-5-propanoic acid is sourced from PubChem (CID 70630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).