2-[[amino-[[3-[2-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid

C21H20N4O4 — CID 118279914

IUPAC2-[[amino-[[3-[2-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid
SMILESN/C(=N\CC(=O)O)Nc1cc(CCc2cccc(C(=O)c3ccccc3)c2)no1
InChIInChI=1S/C21H20N4O4/c22-21(23-13-19(26)27)24-18-12-17(25-29-18)10-9-14-5-4-8-16(11-14)20(28)15-6-2-1-3-7-15/h1-8,11-12H,9-10,13H2,(H,26,27)(H3,22,23,24)
InChIKeyXSLVRQAAIPOFRB-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.50
Rot. Bonds8

About 2-[[amino-[[3-[2-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid

2-[[amino-[[3-[2-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid (PubChem CID 118279914) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-[[amino-[[3-[2-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[amino-[[3-[2-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid
PubChem CID118279914
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name2-[[amino-[[3-[2-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid
SMILESN/C(=N\CC(=O)O)Nc1cc(CCc2cccc(C(=O)c3ccccc3)c2)no1
InChIInChI=1S/C21H20N4O4/c22-21(23-13-19(26)27)24-18-12-17(25-29-18)10-9-14-5-4-8-16(11-14)20(28)15-6-2-1-3-7-15/h1-8,11-12H,9-10,13H2,(H,26,27)(H3,22,23,24)
InChIKeyXSLVRQAAIPOFRB-UHFFFAOYSA-N
XLogP2.50
TPSA130.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.50
H-Bond Donors ≤ 53
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-[[amino-[[3-[2-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid?
The IUPAC name of 2-[[amino-[[3-[2-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid (CID 118279914) is 2-[[amino-[[3-[2-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid.
What is the SMILES notation for 2-[[amino-[[3-[2-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid?
The canonical SMILES for 2-[[amino-[[3-[2-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid is N/C(=N\CC(=O)O)Nc1cc(CCc2cccc(C(=O)c3ccccc3)c2)no1.
What is the InChIKey of 2-[[amino-[[3-[2-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid?
The InChIKey is XSLVRQAAIPOFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c22-21(23-13-19(26)27)24-18-12-17(25-29-18)10-9-14-5-4-8-16(11-14)20(28)15-6-2-1-3-7-15/h1-8,11-12H,9-10,13H2,(H,26,27)(H3,22,23,24).
What are the key properties of 2-[[amino-[[3-[2-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid?
2-[[amino-[[3-[2-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid has a molecular weight of 392.42 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[[3-[2-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid is sourced from PubChem (CID 118279914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).