2-[[N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]amino]propanoic acid

C22H23FN4O3 — CID 70082548

IUPAC2-[[N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]amino]propanoic acid
SMILESCC(N/C(N)=N/Cc1cc(CCc2ccc(-c3ccccc3)c(F)c2)no1)C(=O)O
InChIInChI=1S/C22H23FN4O3/c1-14(21(28)29)26-22(24)25-13-18-12-17(27-30-18)9-7-15-8-10-19(20(23)11-15)16-5-3-2-4-6-16/h2-6,8,10-12,14H,7,9,13H2,1H3,(H,28,29)(H3,24,25,26)
InChIKeyKGTJSIQOTVQBDE-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.14
Rot. Bonds8

About 2-[[N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]amino]propanoic acid

2-[[N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]amino]propanoic acid (PubChem CID 70082548) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-[[N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]amino]propanoic acid
PubChem CID70082548
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name2-[[N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]amino]propanoic acid
SMILESCC(N/C(N)=N/Cc1cc(CCc2ccc(-c3ccccc3)c(F)c2)no1)C(=O)O
InChIInChI=1S/C22H23FN4O3/c1-14(21(28)29)26-22(24)25-13-18-12-17(27-30-18)9-7-15-8-10-19(20(23)11-15)16-5-3-2-4-6-16/h2-6,8,10-12,14H,7,9,13H2,1H3,(H,28,29)(H3,24,25,26)
InChIKeyKGTJSIQOTVQBDE-UHFFFAOYSA-N
XLogP3.14
TPSA113.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-[[N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]amino]propanoic acid?
The IUPAC name of 2-[[N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]amino]propanoic acid (CID 70082548) is 2-[[N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]amino]propanoic acid?
The canonical SMILES for 2-[[N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]amino]propanoic acid is CC(N/C(N)=N/Cc1cc(CCc2ccc(-c3ccccc3)c(F)c2)no1)C(=O)O.
What is the InChIKey of 2-[[N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]amino]propanoic acid?
The InChIKey is KGTJSIQOTVQBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-14(21(28)29)26-22(24)25-13-18-12-17(27-30-18)9-7-15-8-10-19(20(23)11-15)16-5-3-2-4-6-16/h2-6,8,10-12,14H,7,9,13H2,1H3,(H,28,29)(H3,24,25,26).
What are the key properties of 2-[[N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]amino]propanoic acid?
2-[[N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]amino]propanoic acid has a molecular weight of 410.45 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[[3-[2-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]methyl]carbamimidoyl]amino]propanoic acid is sourced from PubChem (CID 70082548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).