5-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoic acid

C20H19N3O4 — CID 171521370

IUPAC5-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoic acid
SMILESC[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CCCC(=O)O)cc2)on1
InChIInChI=1S/C20H19N3O4/c1-14(24)20-21-10-11-23(20)13-17-12-18(27-22-17)16-8-6-15(7-9-16)4-2-3-5-19(25)26/h6-12,14,24H,3,5,13H2,1H3,(H,25,26)/t14-/m0/s1
InChIKeyAMWAKKSHCZEFDB-AWEZNQCLSA-N
MW365.39 g/mol
LogP2.86
Rot. Bonds6

About 5-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoic acid

5-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoic acid (PubChem CID 171521370) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 5-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoic acid.

Molecular Properties

Compound Name5-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoic acid
PubChem CID171521370
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name5-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoic acid
SMILESC[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CCCC(=O)O)cc2)on1
InChIInChI=1S/C20H19N3O4/c1-14(24)20-21-10-11-23(20)13-17-12-18(27-22-17)16-8-6-15(7-9-16)4-2-3-5-19(25)26/h6-12,14,24H,3,5,13H2,1H3,(H,25,26)/t14-/m0/s1
InChIKeyAMWAKKSHCZEFDB-AWEZNQCLSA-N
XLogP2.86
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]butanoic acid
CID 172991523
(1S)-1-[1-[[5-[4-(5-morpholin-4-ylpent-1-ynyl)phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 171521388
3-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propanoic acid
CID 156761414
methyl 2-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynylamino]acetate
CID 171521489
(1S)-1-[1-[[5-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 167451717
(1S)-1-[1-[[5-[4-(3,3-dimethylbut-1-ynyl)phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 151682618
1-[1-[[5-[4-[2-(4-methylsulfonylphenyl)ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 174239420
(1S)-1-[1-[[5-[4-[2-(6-methyl-3-pyridinyl)ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 174239487
1-[1-[[5-[4-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 166757089
2-[1-[[4-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]azetidin-3-yl]acetic acid
CID 174239414
1-[3-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]ethanone
CID 166757518
2-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]acetic acid
CID 171488249

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoic acid?
The IUPAC name of 5-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoic acid (CID 171521370) is 5-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoic acid.
What is the SMILES notation for 5-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoic acid?
The canonical SMILES for 5-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoic acid is C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CCCC(=O)O)cc2)on1.
What is the InChIKey of 5-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoic acid?
The InChIKey is AMWAKKSHCZEFDB-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-14(24)20-21-10-11-23(20)13-17-12-18(27-22-17)16-8-6-15(7-9-16)4-2-3-5-19(25)26/h6-12,14,24H,3,5,13H2,1H3,(H,25,26)/t14-/m0/s1.
What are the key properties of 5-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoic acid?
5-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoic acid has a molecular weight of 365.39 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoic acid is sourced from PubChem (CID 171521370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).