2-[2-[[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methylamino]methyl]-1,3-oxazol-4-yl]acetic acid

C21H28N2O6 — CID 23159251

IUPAC2-[2-[[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methylamino]methyl]-1,3-oxazol-4-yl]acetic acid
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc(CNCc2nc(CC(=O)O)co2)cc1C
InChIInChI=1S/C21H28N2O6/c1-6-27-20(26)21(4,5)29-19-13(2)7-15(8-14(19)3)10-22-11-17-23-16(12-28-17)9-18(24)25/h7-8,12,22H,6,9-11H2,1-5H3,(H,24,25)
InChIKeyDDNPPLZSTRFETP-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.93
Rot. Bonds10

About 2-[2-[[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methylamino]methyl]-1,3-oxazol-4-yl]acetic acid

2-[2-[[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methylamino]methyl]-1,3-oxazol-4-yl]acetic acid (PubChem CID 23159251) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-[2-[[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methylamino]methyl]-1,3-oxazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methylamino]methyl]-1,3-oxazol-4-yl]acetic acid
PubChem CID23159251
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name2-[2-[[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methylamino]methyl]-1,3-oxazol-4-yl]acetic acid
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc(CNCc2nc(CC(=O)O)co2)cc1C
InChIInChI=1S/C21H28N2O6/c1-6-27-20(26)21(4,5)29-19-13(2)7-15(8-14(19)3)10-22-11-17-23-16(12-28-17)9-18(24)25/h7-8,12,22H,6,9-11H2,1-5H3,(H,24,25)
InChIKeyDDNPPLZSTRFETP-UHFFFAOYSA-N
XLogP2.93
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methylamino]methyl]-1,3-oxazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methylamino]methyl]-1,3-oxazol-4-yl]acetic acid (CID 23159251) is 2-[2-[[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methylamino]methyl]-1,3-oxazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methylamino]methyl]-1,3-oxazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methylamino]methyl]-1,3-oxazol-4-yl]acetic acid is CCOC(=O)C(C)(C)Oc1c(C)cc(CNCc2nc(CC(=O)O)co2)cc1C.
What is the InChIKey of 2-[2-[[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methylamino]methyl]-1,3-oxazol-4-yl]acetic acid?
The InChIKey is DDNPPLZSTRFETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-6-27-20(26)21(4,5)29-19-13(2)7-15(8-14(19)3)10-22-11-17-23-16(12-28-17)9-18(24)25/h7-8,12,22H,6,9-11H2,1-5H3,(H,24,25).
What are the key properties of 2-[2-[[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methylamino]methyl]-1,3-oxazol-4-yl]acetic acid?
2-[2-[[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methylamino]methyl]-1,3-oxazol-4-yl]acetic acid has a molecular weight of 404.46 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methylamino]methyl]-1,3-oxazol-4-yl]acetic acid is sourced from PubChem (CID 23159251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).