3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid

C19H26N4O4 — CID 18407578

IUPAC3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC3(O)CCN(CCC(=O)O)CC3)C2)cc1
InChIInChI=1S/C19H26N4O4/c20-18(21)14-3-1-13(2-4-14)16-11-15(27-22-16)12-19(26)6-9-23(10-7-19)8-5-17(24)25/h1-4,15,26H,5-12H2,(H3,20,21)(H,24,25)
InChIKeyGIOBWRVJIYLDSJ-UHFFFAOYSA-N
MW374.44 g/mol
LogP1.16
Rot. Bonds7

About 3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid

3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid (PubChem CID 18407578) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid
PubChem CID18407578
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CC3(O)CCN(CCC(=O)O)CC3)C2)cc1
InChIInChI=1S/C19H26N4O4/c20-18(21)14-3-1-13(2-4-14)16-11-15(27-22-16)12-19(26)6-9-23(10-7-19)8-5-17(24)25/h1-4,15,26H,5-12H2,(H3,20,21)(H,24,25)
InChIKeyGIOBWRVJIYLDSJ-UHFFFAOYSA-N
XLogP1.16
TPSA132.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid (CID 18407578) is 3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid is [H]/N=C(\N)c1ccc(C2=NOC(CC3(O)CCN(CCC(=O)O)CC3)C2)cc1.
What is the InChIKey of 3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid?
The InChIKey is GIOBWRVJIYLDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4/c20-18(21)14-3-1-13(2-4-14)16-11-15(27-22-16)12-19(26)6-9-23(10-7-19)8-5-17(24)25/h1-4,15,26H,5-12H2,(H3,20,21)(H,24,25).
What are the key properties of 3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid?
3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid has a molecular weight of 374.44 g/mol, XLogP of 1.16, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid is sourced from PubChem (CID 18407578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).