methyl 3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoate

C23H24N2O5 — CID 10573498

IUPACmethyl 3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoate
SMILESCOC(=O)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(N)=O
InChIInChI=1S/C23H24N2O5/c1-15-20(25-22(30-15)17-6-4-3-5-7-17)12-13-29-18-10-8-16(9-11-18)14-19(21(24)26)23(27)28-2/h3-11,19H,12-14H2,1-2H3,(H2,24,26)
InChIKeyASNRDWDICLZVLR-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.09
Rot. Bonds9

About methyl 3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoate

methyl 3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoate (PubChem CID 10573498) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is methyl 3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoate
PubChem CID10573498
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Namemethyl 3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoate
SMILESCOC(=O)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(N)=O
InChIInChI=1S/C23H24N2O5/c1-15-20(25-22(30-15)17-6-4-3-5-7-17)12-13-29-18-10-8-16(9-11-18)14-19(21(24)26)23(27)28-2/h3-11,19H,12-14H2,1-2H3,(H2,24,26)
InChIKeyASNRDWDICLZVLR-UHFFFAOYSA-N
XLogP3.09
TPSA104.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoate?
The IUPAC name of methyl 3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoate (CID 10573498) is methyl 3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoate?
The canonical SMILES for methyl 3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoate is COC(=O)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(N)=O.
What is the InChIKey of methyl 3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoate?
The InChIKey is ASNRDWDICLZVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-15-20(25-22(30-15)17-6-4-3-5-7-17)12-13-29-18-10-8-16(9-11-18)14-19(21(24)26)23(27)28-2/h3-11,19H,12-14H2,1-2H3,(H2,24,26).
What are the key properties of methyl 3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoate?
methyl 3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoate has a molecular weight of 408.45 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoate is sourced from PubChem (CID 10573498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).