[(E)-[amino-[4-[5-[2-[(2-methyl-3-oxobutyl)amino]-2-oxoethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methylidene]amino] acetate

C19H24N4O5 — CID 91238871

About [(E)-[amino-[4-[5-[2-[(2-methyl-3-oxobutyl)amino]-2-oxoethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methylidene]amino] acetate

[(E)-[amino-[4-[5-[2-[(2-methyl-3-oxobutyl)amino]-2-oxoethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methylidene]amino] acetate (PubChem CID 91238871) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is [(E)-[amino-[4-[5-[2-[(2-methyl-3-oxobutyl)amino]-2-oxoethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methylidene]amino] acetate.

Molecular Properties

• Compound Name: [(E)-[amino-[4-[5-[2-[(2-methyl-3-oxobutyl)amino]-2-oxoethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methylidene]amino] acetate
• PubChem CID: 91238871
• Molecular Formula: C19H24N4O5
• Molecular Weight: 388.42 g/mol
• Exact Mass: 388.17
• IUPAC Name: [(E)-[amino-[4-[5-[2-[(2-methyl-3-oxobutyl)amino]-2-oxoethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methylidene]amino] acetate
• SMILES: CC(=O)O/N=C(/N)c1ccc(C2=NOC(CC(=O)NCC(C)C(C)=O)C2)cc1
• InChI: InChI=1S/C19H24N4O5/c1-11(12(2)24)10-21-18(26)9-16-8-17(22-28-16)14-4-6-15(7-5-14)19(20)23-27-13(3)25/h4-7,11,16H,8-10H2,1-3H3,(H2,20,23)(H,21,26)
• InChIKey: GYNOSAXMMVUMFE-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 132.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.42
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-[4-[5-[2-[(2-methyl-3-oxobutyl)amino]-2-oxoethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methylidene]amino] acetate?

The IUPAC name of [(E)-[amino-[4-[5-[2-[(2-methyl-3-oxobutyl)amino]-2-oxoethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methylidene]amino] acetate (CID 91238871) is [(E)-[amino-[4-[5-[2-[(2-methyl-3-oxobutyl)amino]-2-oxoethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methylidene]amino] acetate.

What is the SMILES notation for [(E)-[amino-[4-[5-[2-[(2-methyl-3-oxobutyl)amino]-2-oxoethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methylidene]amino] acetate?

The canonical SMILES for [(E)-[amino-[4-[5-[2-[(2-methyl-3-oxobutyl)amino]-2-oxoethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methylidene]amino] acetate is CC(=O)O/N=C(/N)c1ccc(C2=NOC(CC(=O)NCC(C)C(C)=O)C2)cc1.

What is the InChIKey of [(E)-[amino-[4-[5-[2-[(2-methyl-3-oxobutyl)amino]-2-oxoethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methylidene]amino] acetate?

The InChIKey is GYNOSAXMMVUMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5/c1-11(12(2)24)10-21-18(26)9-16-8-17(22-28-16)14-4-6-15(7-5-14)19(20)23-27-13(3)25/h4-7,11,16H,8-10H2,1-3H3,(H2,20,23)(H,21,26).

What are the key properties of [(E)-[amino-[4-[5-[2-[(2-methyl-3-oxobutyl)amino]-2-oxoethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methylidene]amino] acetate?

[(E)-[amino-[4-[5-[2-[(2-methyl-3-oxobutyl)amino]-2-oxoethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methylidene]amino] acetate has a molecular weight of 388.42 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[amino-[4-[5-[2-[(2-methyl-3-oxobutyl)amino]-2-oxoethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]methylidene]amino] acetate is sourced from PubChem (CID 91238871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).