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

C28H34N4O6 — CID 143430445

IUPAC2-[2,6-dimethyl-4-[[[methyl-(methylideneamino)carbamoyl]oxymethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESC=NN(C)C(=O)OCN(Cc1cc(C)c(OC(C)(C)C(=O)O)c(C)c1)Cc1nc(-c2ccccc2)oc1C
InChIInChI=1S/C28H34N4O6/c1-18-13-21(14-19(2)24(18)38-28(4,5)26(33)34)15-32(17-36-27(35)31(7)29-6)16-23-20(3)37-25(30-23)22-11-9-8-10-12-22/h8-14H,6,15-17H2,1-5,7H3,(H,33,34)
InChIKeyAOSTYWJFJCNCKC-UHFFFAOYSA-N
MW522.60 g/mol
LogP5.15
Rot. Bonds11

About 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

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 (PubChem CID 143430445) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[[[methyl-(methylideneamino)carbamoyl]oxymethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID143430445
Molecular FormulaC28H34N4O6
Molecular Weight522.60 g/mol
Exact Mass522.25
IUPAC Name2-[2,6-dimethyl-4-[[[methyl-(methylideneamino)carbamoyl]oxymethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESC=NN(C)C(=O)OCN(Cc1cc(C)c(OC(C)(C)C(=O)O)c(C)c1)Cc1nc(-c2ccccc2)oc1C
InChIInChI=1S/C28H34N4O6/c1-18-13-21(14-19(2)24(18)38-28(4,5)26(33)34)15-32(17-36-27(35)31(7)29-6)16-23-20(3)37-25(30-23)22-11-9-8-10-12-22/h8-14H,6,15-17H2,1-5,7H3,(H,33,34)
InChIKeyAOSTYWJFJCNCKC-UHFFFAOYSA-N
XLogP5.15
TPSA117.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
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-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 71459487
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
ethyl 2-[4-[[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 143430338
ethyl 2-[2,6-dimethyl-4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]methyl]phenoxy]-2-methylpropanoate
CID 58964667
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
2-[2,6-dimethyl-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
CID 23159227
ethyl 2-[4-[[[2-(3-fluoro-5-propylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 143430315
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-[3-chloro-4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
CID 71450437
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-[2,6-dimethyl-4-[[[methyl-(methylideneamino)carbamoyl]oxymethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=NN(C)C(=O)OCN(Cc1cc(C)c(OC(C)(C)C(=O)O)c(C)c1)Cc1nc(-c2ccccc2)oc1C.
What is the InChIKey of 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?
The InChIKey is AOSTYWJFJCNCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-18-13-21(14-19(2)24(18)38-28(4,5)26(33)34)15-32(17-36-27(35)31(7)29-6)16-23-20(3)37-25(30-23)22-11-9-8-10-12-22/h8-14H,6,15-17H2,1-5,7H3,(H,33,34).
What are the key properties of 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?
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 has a molecular weight of 522.60 g/mol, XLogP of 5.15, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143430445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).