2-[4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid

C28H30N2O5 — CID 71459487

IUPAC2-[4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(CN(Cc2ccco2)Cc2nc(-c3ccccc3)oc2C)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C28H30N2O5/c1-19-15-21(12-13-25(19)35-28(3,4)27(31)32)16-30(17-23-11-8-14-33-23)18-24-20(2)34-26(29-24)22-9-6-5-7-10-22/h5-15H,16-18H2,1-4H3,(H,31,32)
InChIKeyFVKKCTLOQNXGBR-UHFFFAOYSA-N
MW474.56 g/mol
LogP6.00
Rot. Bonds10

About 2-[4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid

2-[4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 71459487) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID71459487
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name2-[4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(CN(Cc2ccco2)Cc2nc(-c3ccccc3)oc2C)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C28H30N2O5/c1-19-15-21(12-13-25(19)35-28(3,4)27(31)32)16-30(17-23-11-8-14-33-23)18-24-20(2)34-26(29-24)22-9-6-5-7-10-22/h5-15H,16-18H2,1-4H3,(H,31,32)
InChIKeyFVKKCTLOQNXGBR-UHFFFAOYSA-N
XLogP6.00
TPSA88.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[bis[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 23159283
2-[3-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
CID 71450437
N-cyclopropyl-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]benzamide
CID 55591167
2-[2,6-dimethyl-4-[[[methyl-(methylideneamino)carbamoyl]oxymethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
CID 143430445
ethyl 2-[2,6-dimethyl-4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 23159238
2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
CID 58964725
2-methyl-2-[4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-phenylphenoxy]propanoic acid
CID 12966849
2-[2-(hydroxymethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenoxy]-2-methylpropanoic acid
CID 22261220
ethyl 2-[4-[[[2-(cyclopropylamino)-2-oxoethyl]-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 23159323
2-[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-3-prop-2-enylphenyl]methyl]amino]acetic acid
CID 58964724
2-[2,6-dimethyl-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-[(5-phenyl-1,3-oxazol-2-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
CID 23159286
tert-butyl N-[4-(hydroxymethyl)phenyl]-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]carbamate
CID 68886047

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid (CID 71459487) is 2-[4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc(CN(Cc2ccco2)Cc2nc(-c3ccccc3)oc2C)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is FVKKCTLOQNXGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-19-15-21(12-13-25(19)35-28(3,4)27(31)32)16-30(17-23-11-8-14-33-23)18-24-20(2)34-26(29-24)22-9-6-5-7-10-22/h5-15H,16-18H2,1-4H3,(H,31,32).
What are the key properties of 2-[4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 474.56 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 71459487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).