diethyl 2-[[4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]pentanedioate

C21H25N3O7 — CID 11070049

IUPACdiethyl 2-[[4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccc(NC(=O)c2cnoc2C)cc1)C(=O)OCC
InChIInChI=1S/C21H25N3O7/c1-4-29-18(25)11-10-17(21(28)30-5-2)24-19(26)14-6-8-15(9-7-14)23-20(27)16-12-22-31-13(16)3/h6-9,12,17H,4-5,10-11H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyYNZLSNSXKKKTEY-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.24
Rot. Bonds10

About diethyl 2-[[4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]pentanedioate

diethyl 2-[[4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]pentanedioate (PubChem CID 11070049) has the molecular formula C21H25N3O7 and a molecular weight of 431.45 g/mol. Its IUPAC name is diethyl 2-[[4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]pentanedioate
PubChem CID11070049
Molecular FormulaC21H25N3O7
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Namediethyl 2-[[4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccc(NC(=O)c2cnoc2C)cc1)C(=O)OCC
InChIInChI=1S/C21H25N3O7/c1-4-29-18(25)11-10-17(21(28)30-5-2)24-19(26)14-6-8-15(9-7-14)23-20(27)16-12-22-31-13(16)3/h6-9,12,17H,4-5,10-11H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyYNZLSNSXKKKTEY-UHFFFAOYSA-N
XLogP2.24
TPSA136.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
CID 3495215
diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227
diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate
CID 71333622
propyl 4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoate
CID 43409696
diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate
CID 12919868
diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate
CID 12919922
diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate
CID 123619721
diethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate
CID 10070216
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
5-methoxy-2-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-5-oxopentanoic acid
CID 82786221
diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate
CID 67876954
diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate
CID 171379925

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]pentanedioate?
The IUPAC name of diethyl 2-[[4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]pentanedioate (CID 11070049) is diethyl 2-[[4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl 2-[[4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl 2-[[4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]pentanedioate is CCOC(=O)CCC(NC(=O)c1ccc(NC(=O)c2cnoc2C)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]pentanedioate?
The InChIKey is YNZLSNSXKKKTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7/c1-4-29-18(25)11-10-17(21(28)30-5-2)24-19(26)14-6-8-15(9-7-14)23-20(27)16-12-22-31-13(16)3/h6-9,12,17H,4-5,10-11H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of diethyl 2-[[4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]pentanedioate?
diethyl 2-[[4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]pentanedioate has a molecular weight of 431.45 g/mol, XLogP of 2.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 11070049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).