4-[[3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxobutanoic acid

C23H30N2O6 — CID 11604397

IUPAC4-[[3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxobutanoic acid
SMILESCOc1cccc(-c2nc(COCC3CCCC(NC(=O)CCC(=O)O)C3)c(C)o2)c1
InChIInChI=1S/C23H30N2O6/c1-15-20(25-23(31-15)17-6-4-8-19(12-17)29-2)14-30-13-16-5-3-7-18(11-16)24-21(26)9-10-22(27)28/h4,6,8,12,16,18H,3,5,7,9-11,13-14H2,1-2H3,(H,24,26)(H,27,28)
InChIKeySSVRIQVHZIEJQI-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.72
Rot. Bonds10

About 4-[[3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxobutanoic acid

4-[[3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxobutanoic acid (PubChem CID 11604397) has the molecular formula C23H30N2O6 and a molecular weight of 430.50 g/mol. Its IUPAC name is 4-[[3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxobutanoic acid
PubChem CID11604397
Molecular FormulaC23H30N2O6
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Name4-[[3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxobutanoic acid
SMILESCOc1cccc(-c2nc(COCC3CCCC(NC(=O)CCC(=O)O)C3)c(C)o2)c1
InChIInChI=1S/C23H30N2O6/c1-15-20(25-23(31-15)17-6-4-8-19(12-17)29-2)14-30-13-16-5-3-7-18(11-16)24-21(26)9-10-22(27)28/h4,6,8,12,16,18H,3,5,7,9-11,13-14H2,1-2H3,(H,24,26)(H,27,28)
InChIKeySSVRIQVHZIEJQI-UHFFFAOYSA-N
XLogP3.72
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxo-2-phenylbutanoic acid
CID 11547687
benzyl N-[(2S)-1-amino-4-[[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 69058253
N-cyclopentyl-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 5307640
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-[(1S,3R)-3-(piperidin-1-ylmethyl)cyclohexyl]acetamide
CID 162630547
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 124771825
(2S)-3-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexanecarbonyl]amino]butanoic acid
CID 10391116
2-methyl-2-[[3-[[5-methyl-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoic acid
CID 58934130
3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 142676390
2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110355852
2-[[(1R)-3-[[2-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxymethyl]-6-methylbenzoic acid
CID 142936305
2-ethoxy-3-[(1R,3S)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid;4-(iodomethyl)-2-(3-methoxyphenyl)-5-methyl-1,3-oxazole
CID 68880983
1-(4-acetylpiperazin-1-yl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone
CID 110355555

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxobutanoic acid (CID 11604397) is 4-[[3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxobutanoic acid is COc1cccc(-c2nc(COCC3CCCC(NC(=O)CCC(=O)O)C3)c(C)o2)c1.
What is the InChIKey of 4-[[3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxobutanoic acid?
The InChIKey is SSVRIQVHZIEJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6/c1-15-20(25-23(31-15)17-6-4-8-19(12-17)29-2)14-30-13-16-5-3-7-18(11-16)24-21(26)9-10-22(27)28/h4,6,8,12,16,18H,3,5,7,9-11,13-14H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 4-[[3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxobutanoic acid?
4-[[3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxobutanoic acid has a molecular weight of 430.50 g/mol, XLogP of 3.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11604397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).