2-[[2-(3-acetyloxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid

C21H19N3O6 — CID 24805060

IUPAC2-[[2-(3-acetyloxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
SMILESCC(=O)Oc1cccc(-c2nc(C)c(C(=O)N(CC(=O)O)Cc3ccccn3)o2)c1
InChIInChI=1S/C21H19N3O6/c1-13-19(21(28)24(12-18(26)27)11-16-7-3-4-9-22-16)30-20(23-13)15-6-5-8-17(10-15)29-14(2)25/h3-10H,11-12H2,1-2H3,(H,26,27)
InChIKeyYPBROKHJDLOVJQ-UHFFFAOYSA-N
MW409.40 g/mol
LogP2.70
Rot. Bonds7

About 2-[[2-(3-acetyloxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid

2-[[2-(3-acetyloxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid (PubChem CID 24805060) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-[[2-(3-acetyloxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-acetyloxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
PubChem CID24805060
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name2-[[2-(3-acetyloxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
SMILESCC(=O)Oc1cccc(-c2nc(C)c(C(=O)N(CC(=O)O)Cc3ccccn3)o2)c1
InChIInChI=1S/C21H19N3O6/c1-13-19(21(28)24(12-18(26)27)11-16-7-3-4-9-22-16)30-20(23-13)15-6-5-8-17(10-15)29-14(2)25/h3-10H,11-12H2,1-2H3,(H,26,27)
InChIKeyYPBROKHJDLOVJQ-UHFFFAOYSA-N
XLogP2.70
TPSA122.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-methyl-2-phenyl-N-(pyridin-2-ylmethyl)-1,3-oxazole-5-carboxamide
CID 126773744
2-[(2-aminophenyl)methyl-(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)amino]acetic acid
CID 44571126
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 44570996
2-[[5-(chloromethyl)-2-phenyl-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 68708511
2-[[2-(4-bromophenyl)-5-methyl-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 24802747
2-[(2-chloro-4-methyl-1,3-thiazole-5-carbonyl)-(pyridin-2-ylmethyl)amino]acetic acid
CID 68715608
2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 57423616
2-[(5-methyl-2-phenyltriazole-4-carbonyl)-(pyridin-2-ylmethyl)amino]acetic acid
CID 24805230
2-[[5-methyl-2-[2-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 44570875
2-[2,2-dimethylpropanoyl(pyridin-2-ylmethyl)amino]acetic acid
CID 20627822
3-[(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid
CID 120516514
methyl 2-[[2-(3-acetylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetate
CID 86638374

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-acetyloxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(3-acetyloxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid (CID 24805060) is 2-[[2-(3-acetyloxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(3-acetyloxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(3-acetyloxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid is CC(=O)Oc1cccc(-c2nc(C)c(C(=O)N(CC(=O)O)Cc3ccccn3)o2)c1.
What is the InChIKey of 2-[[2-(3-acetyloxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid?
The InChIKey is YPBROKHJDLOVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-13-19(21(28)24(12-18(26)27)11-16-7-3-4-9-22-16)30-20(23-13)15-6-5-8-17(10-15)29-14(2)25/h3-10H,11-12H2,1-2H3,(H,26,27).
What are the key properties of 2-[[2-(3-acetyloxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid?
2-[[2-(3-acetyloxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid has a molecular weight of 409.40 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-acetyloxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid is sourced from PubChem (CID 24805060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).