3-imidazol-1-ylpropanoic acid;hydrate

C6H10N2O3 — CID 174578472

IUPAC3-imidazol-1-ylpropanoic acid;hydrate
SMILESO.O=C(O)CCn1ccnc1
InChIInChI=1S/C6H8N2O2.H2O/c9-6(10)1-3-8-4-2-7-5-8;/h2,4-5H,1,3H2,(H,9,10);1H2
InChIKeyIDPDAIQLHDKNCN-UHFFFAOYSA-N
MW158.16 g/mol
LogP-0.47
Rot. Bonds3

About 3-imidazol-1-ylpropanoic acid;hydrate

3-imidazol-1-ylpropanoic acid;hydrate (PubChem CID 174578472) has the molecular formula C6H10N2O3 and a molecular weight of 158.16 g/mol. Its IUPAC name is 3-imidazol-1-ylpropanoic acid;hydrate.

Molecular Properties

Compound Name3-imidazol-1-ylpropanoic acid;hydrate
PubChem CID174578472
Molecular FormulaC6H10N2O3
Molecular Weight158.16 g/mol
Exact Mass158.07
IUPAC Name3-imidazol-1-ylpropanoic acid;hydrate
SMILESO.O=C(O)CCn1ccnc1
InChIInChI=1S/C6H8N2O2.H2O/c9-6(10)1-3-8-4-2-7-5-8;/h2,4-5H,1,3H2,(H,9,10);1H2
InChIKeyIDPDAIQLHDKNCN-UHFFFAOYSA-N
XLogP-0.47
TPSA86.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;3-imidazol-1-ylpropanoic acid
CID 169203734
3-imidazol-1-ylpropanamide;hydrate
CID 70092717
3-imidazol-1-ylpropanoyl chloride
CID 19872160
3-[3-imidazol-1-ylpropyl(methyl)amino]propanoic acid
CID 61492835
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
5-imidazol-1-yl-2-oxopentanoic acid
CID 174329319
4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
CID 61184653
6-(2-imidazol-1-ylethylamino)-6-oxohexanoic acid
CID 61325108
2-[ethyl(3-imidazol-1-ylpropanoyl)amino]acetic acid
CID 61021860
8-imidazol-1-yl-4,4-dimethyloctanoic acid;hydrochloride
CID 12870498
3-[N-(3-imidazol-1-ylpropanoyl)anilino]propanoic acid
CID 60830430

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-ylpropanoic acid;hydrate?
The IUPAC name of 3-imidazol-1-ylpropanoic acid;hydrate (CID 174578472) is 3-imidazol-1-ylpropanoic acid;hydrate.
What is the SMILES notation for 3-imidazol-1-ylpropanoic acid;hydrate?
The canonical SMILES for 3-imidazol-1-ylpropanoic acid;hydrate is O.O=C(O)CCn1ccnc1.
What is the InChIKey of 3-imidazol-1-ylpropanoic acid;hydrate?
The InChIKey is IDPDAIQLHDKNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2.H2O/c9-6(10)1-3-8-4-2-7-5-8;/h2,4-5H,1,3H2,(H,9,10);1H2.
What are the key properties of 3-imidazol-1-ylpropanoic acid;hydrate?
3-imidazol-1-ylpropanoic acid;hydrate has a molecular weight of 158.16 g/mol, XLogP of -0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-ylpropanoic acid;hydrate is sourced from PubChem (CID 174578472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).