2-[[amino-[[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid

C21H21FN4O3 — CID 18693587

IUPAC2-[[amino-[[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid
SMILESCC(C)(c1ccc(-c2ccccc2)c(F)c1)c1cc(N/C(N)=N/CC(=O)O)on1
InChIInChI=1S/C21H21FN4O3/c1-21(2,17-11-18(29-26-17)25-20(23)24-12-19(27)28)14-8-9-15(16(22)10-14)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,27,28)(H3,23,24,25)
InChIKeyYVNIHPQGUTYIIE-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.62
Rot. Bonds6

About 2-[[amino-[[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid

2-[[amino-[[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid (PubChem CID 18693587) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-[[amino-[[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[amino-[[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid
PubChem CID18693587
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name2-[[amino-[[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid
SMILESCC(C)(c1ccc(-c2ccccc2)c(F)c1)c1cc(N/C(N)=N/CC(=O)O)on1
InChIInChI=1S/C21H21FN4O3/c1-21(2,17-11-18(29-26-17)25-20(23)24-12-19(27)28)14-8-9-15(16(22)10-14)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,27,28)(H3,23,24,25)
InChIKeyYVNIHPQGUTYIIE-UHFFFAOYSA-N
XLogP3.62
TPSA113.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.62
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-[[amino-[[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid?
The IUPAC name of 2-[[amino-[[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid (CID 18693587) is 2-[[amino-[[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid.
What is the SMILES notation for 2-[[amino-[[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid?
The canonical SMILES for 2-[[amino-[[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid is CC(C)(c1ccc(-c2ccccc2)c(F)c1)c1cc(N/C(N)=N/CC(=O)O)on1.
What is the InChIKey of 2-[[amino-[[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid?
The InChIKey is YVNIHPQGUTYIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-21(2,17-11-18(29-26-17)25-20(23)24-12-19(27)28)14-8-9-15(16(22)10-14)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,27,28)(H3,23,24,25).
What are the key properties of 2-[[amino-[[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid?
2-[[amino-[[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid has a molecular weight of 396.42 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid is sourced from PubChem (CID 18693587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).