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

C23H23FN4O5 — CID 18693794

IUPAC2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]amino]butanedioic acid
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(C/N=C(\N)NC(CC(=O)O)C(=O)O)no1
InChIInChI=1S/C23H23FN4O5/c1-13(15-7-8-17(18(24)9-15)14-5-3-2-4-6-14)20-10-16(28-33-20)12-26-23(25)27-19(22(31)32)11-21(29)30/h2-10,13,19H,11-12H2,1H3,(H,29,30)(H,31,32)(H3,25,26,27)
InChIKeyBIMVHWQKDFVQGA-UHFFFAOYSA-N
MW454.46 g/mol
LogP2.96
Rot. Bonds9

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

2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]amino]butanedioic acid (PubChem CID 18693794) has the molecular formula C23H23FN4O5 and a molecular weight of 454.46 g/mol. Its IUPAC name is 2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]amino]butanedioic acid
PubChem CID18693794
Molecular FormulaC23H23FN4O5
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]amino]butanedioic acid
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(C/N=C(\N)NC(CC(=O)O)C(=O)O)no1
InChIInChI=1S/C23H23FN4O5/c1-13(15-7-8-17(18(24)9-15)14-5-3-2-4-6-14)20-10-16(28-33-20)12-26-23(25)27-19(22(31)32)11-21(29)30/h2-10,13,19H,11-12H2,1H3,(H,29,30)(H,31,32)(H3,25,26,27)
InChIKeyBIMVHWQKDFVQGA-UHFFFAOYSA-N
XLogP2.96
TPSA151.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]amino]butanedioic acid?
The IUPAC name of 2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]amino]butanedioic acid (CID 18693794) is 2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]amino]butanedioic acid is CC(c1ccc(-c2ccccc2)c(F)c1)c1cc(C/N=C(\N)NC(CC(=O)O)C(=O)O)no1.
What is the InChIKey of 2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]amino]butanedioic acid?
The InChIKey is BIMVHWQKDFVQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O5/c1-13(15-7-8-17(18(24)9-15)14-5-3-2-4-6-14)20-10-16(28-33-20)12-26-23(25)27-19(22(31)32)11-21(29)30/h2-10,13,19H,11-12H2,1H3,(H,29,30)(H,31,32)(H3,25,26,27).
What are the key properties of 2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]amino]butanedioic acid?
2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]amino]butanedioic acid has a molecular weight of 454.46 g/mol, XLogP of 2.96, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]carbamimidoyl]amino]butanedioic acid is sourced from PubChem (CID 18693794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).