4-[[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid

C25H27N3O9 — CID 58712063

IUPAC4-[[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCOc1ccc(-c2cnoc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)CNC(=O)CCC(=O)O
InChIInChI=1S/C25H27N3O9/c1-33-18-6-5-14(9-17(18)28-22(30)13-26-21(29)7-8-23(31)32)16-12-27-37-24(16)15-10-19(34-2)25(36-4)20(11-15)35-3/h5-6,9-12H,7-8,13H2,1-4H3,(H,26,29)(H,28,30)(H,31,32)
InChIKeyQIEKKEWLDVSEQF-UHFFFAOYSA-N
MW513.50 g/mol
LogP2.96
Rot. Bonds12

About 4-[[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid

4-[[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 58712063) has the molecular formula C25H27N3O9 and a molecular weight of 513.50 g/mol. Its IUPAC name is 4-[[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid
PubChem CID58712063
Molecular FormulaC25H27N3O9
Molecular Weight513.50 g/mol
Exact Mass513.17
IUPAC Name4-[[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCOc1ccc(-c2cnoc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)CNC(=O)CCC(=O)O
InChIInChI=1S/C25H27N3O9/c1-33-18-6-5-14(9-17(18)28-22(30)13-26-21(29)7-8-23(31)32)16-12-27-37-24(16)15-10-19(34-2)25(36-4)20(11-15)35-3/h5-6,9-12H,7-8,13H2,1-4H3,(H,26,29)(H,28,30)(H,31,32)
InChIKeyQIEKKEWLDVSEQF-UHFFFAOYSA-N
XLogP2.96
TPSA158.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.50
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-4-methylpentanamide;hydrochloride
CID 11996413
2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]butanamide;hydrochloride
CID 66929609
4-[[2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 59430164
2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-3-phenylpropanamide
CID 11995711
N-[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-2-oxoethyl]butanamide
CID 59430200
3-amino-2-chloro-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]-4-methylpentanamide
CID 141302166
4-[[methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamoyl]amino]butanoic acid
CID 90028639
[5-amino-1-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-oxazol-4-yl]anilino]-1,5-dioxopentan-2-yl]azanium chloride
CID 123425049
2-methoxy-N-[(4-nitrophenoxy)methyl]-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline
CID 126639862
4-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]aniline
CID 58712172
[6-amino-1-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-oxazol-4-yl]anilino]-1-oxohexan-2-yl]azanium chloride
CID 123184630
[(2R)-4-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-1-oxobutan-2-yl]azanium chloride
CID 158821119

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 58712063) is 4-[[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid is COc1ccc(-c2cnoc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)CNC(=O)CCC(=O)O.
What is the InChIKey of 4-[[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The InChIKey is QIEKKEWLDVSEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O9/c1-33-18-6-5-14(9-17(18)28-22(30)13-26-21(29)7-8-23(31)32)16-12-27-37-24(16)15-10-19(34-2)25(36-4)20(11-15)35-3/h5-6,9-12H,7-8,13H2,1-4H3,(H,26,29)(H,28,30)(H,31,32).
What are the key properties of 4-[[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid?
4-[[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 513.50 g/mol, XLogP of 2.96, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 58712063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).