ethane;3-imidazol-1-ylpropanoic acid

C8H14N2O2 — CID 169203734

IUPACethane;3-imidazol-1-ylpropanoic acid
SMILESCC.O=C(O)CCn1ccnc1
InChIInChI=1S/C6H8N2O2.C2H6/c9-6(10)1-3-8-4-2-7-5-8;1-2/h2,4-5H,1,3H2,(H,9,10);1-2H3
InChIKeyCURXKHQEQKJLHF-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.38
Rot. Bonds3

About ethane;3-imidazol-1-ylpropanoic acid

ethane;3-imidazol-1-ylpropanoic acid (PubChem CID 169203734) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethane;3-imidazol-1-ylpropanoic acid.

Molecular Properties

Compound Nameethane;3-imidazol-1-ylpropanoic acid
PubChem CID169203734
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Nameethane;3-imidazol-1-ylpropanoic acid
SMILESCC.O=C(O)CCn1ccnc1
InChIInChI=1S/C6H8N2O2.C2H6/c9-6(10)1-3-8-4-2-7-5-8;1-2/h2,4-5H,1,3H2,(H,9,10);1-2H3
InChIKeyCURXKHQEQKJLHF-UHFFFAOYSA-N
XLogP1.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-imidazol-1-ylpropanoic acid;hydrate
CID 174578472
3-[3-imidazol-1-ylpropyl(methyl)amino]propanoic acid
CID 61492835
3-imidazol-1-ylpropanoyl chloride
CID 19872160
2-[ethyl(3-imidazol-1-ylpropanoyl)amino]acetic acid
CID 61021860
3-imidazol-1-ylpropanamide;hydrate
CID 70092717
3-[3-imidazol-1-ylpropyl(pentyl)amino]propanoic acid
CID 82328294
8-imidazol-1-yl-4,4-dimethyloctanoic acid;hydrochloride
CID 12870498
butanedioic acid;1-methylimidazole
CID 158507088
3-[acetyl(3-imidazol-1-ylpropyl)amino]propanoic acid
CID 82323160
3-[cyclopropyl(3-imidazol-1-ylpropanoyl)amino]propanoic acid
CID 60846258
1-[3,5-bis(3-imidazol-1-ylpropanoyl)-1,3,5-triazinan-1-yl]-3-imidazol-1-ylpropan-1-one
CID 118048041
carbonic acid;1-dodecylimidazole
CID 175596781

Frequently Asked Questions

What is the IUPAC name of ethane;3-imidazol-1-ylpropanoic acid?
The IUPAC name of ethane;3-imidazol-1-ylpropanoic acid (CID 169203734) is ethane;3-imidazol-1-ylpropanoic acid.
What is the SMILES notation for ethane;3-imidazol-1-ylpropanoic acid?
The canonical SMILES for ethane;3-imidazol-1-ylpropanoic acid is CC.O=C(O)CCn1ccnc1.
What is the InChIKey of ethane;3-imidazol-1-ylpropanoic acid?
The InChIKey is CURXKHQEQKJLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2.C2H6/c9-6(10)1-3-8-4-2-7-5-8;1-2/h2,4-5H,1,3H2,(H,9,10);1-2H3.
What are the key properties of ethane;3-imidazol-1-ylpropanoic acid?
ethane;3-imidazol-1-ylpropanoic acid has a molecular weight of 170.21 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-imidazol-1-ylpropanoic acid is sourced from PubChem (CID 169203734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).