4-[[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]methyl]oxane-4-carboxylic acid

C18H20N2O5 — CID 120541889

IUPAC4-[[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)NCC3(C(=O)O)CCOCC3)on2)cc1
InChIInChI=1S/C18H20N2O5/c1-12-2-4-13(5-3-12)14-10-15(25-20-14)16(21)19-11-18(17(22)23)6-8-24-9-7-18/h2-5,10H,6-9,11H2,1H3,(H,19,21)(H,22,23)
InChIKeySMLGRYWUZHIFLO-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.26
Rot. Bonds5

About 4-[[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]methyl]oxane-4-carboxylic acid

4-[[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120541889) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-[[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120541889
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name4-[[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)NCC3(C(=O)O)CCOCC3)on2)cc1
InChIInChI=1S/C18H20N2O5/c1-12-2-4-13(5-3-12)14-10-15(25-20-14)16(21)19-11-18(17(22)23)6-8-24-9-7-18/h2-5,10H,6-9,11H2,1H3,(H,19,21)(H,22,23)
InChIKeySMLGRYWUZHIFLO-UHFFFAOYSA-N
XLogP2.26
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438197
2-methyl-3-[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]propanoic acid
CID 119237689
4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438527
4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438275
4-[[(2-methyl-5-phenyl-1,3-oxazole-4-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120543413
4-[[(5-ethylfuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115438391
3-(4-methylphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2-oxazole-5-carboxamide
CID 46445645
3-(4-methoxyphenyl)-N-(oxan-4-ylmethyl)-1,2-oxazole-5-carboxamide
CID 16762540
4-[[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440478
4-[[(4-methyl-2-phenylsulfanylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120542234
4-[[(3-bromofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120543159
4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438299

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]methyl]oxane-4-carboxylic acid (CID 120541889) is 4-[[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]methyl]oxane-4-carboxylic acid is Cc1ccc(-c2cc(C(=O)NCC3(C(=O)O)CCOCC3)on2)cc1.
What is the InChIKey of 4-[[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is SMLGRYWUZHIFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-12-2-4-13(5-3-12)14-10-15(25-20-14)16(21)19-11-18(17(22)23)6-8-24-9-7-18/h2-5,10H,6-9,11H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 4-[[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120541889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).