2-[(4-methylbenzoyl)amino]-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]-3-oxopropanoic acid

C17H17N3O7 — CID 45143448

IUPAC2-[(4-methylbenzoyl)amino]-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]-3-oxopropanoic acid
SMILESCc1ccc(C(=O)NC(C(=O)O)C(=O)OCC(=O)Nc2cc(C)on2)cc1
InChIInChI=1S/C17H17N3O7/c1-9-3-5-11(6-4-9)15(22)19-14(16(23)24)17(25)26-8-13(21)18-12-7-10(2)27-20-12/h3-7,14H,8H2,1-2H3,(H,19,22)(H,23,24)(H,18,20,21)
InChIKeyOZAPELZCCRIYCM-UHFFFAOYSA-N
MW375.34 g/mol
LogP0.66
Rot. Bonds7

About 2-[(4-methylbenzoyl)amino]-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]-3-oxopropanoic acid

2-[(4-methylbenzoyl)amino]-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]-3-oxopropanoic acid (PubChem CID 45143448) has the molecular formula C17H17N3O7 and a molecular weight of 375.34 g/mol. Its IUPAC name is 2-[(4-methylbenzoyl)amino]-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(4-methylbenzoyl)amino]-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]-3-oxopropanoic acid
PubChem CID45143448
Molecular FormulaC17H17N3O7
Molecular Weight375.34 g/mol
Exact Mass375.11
IUPAC Name2-[(4-methylbenzoyl)amino]-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]-3-oxopropanoic acid
SMILESCc1ccc(C(=O)NC(C(=O)O)C(=O)OCC(=O)Nc2cc(C)on2)cc1
InChIInChI=1S/C17H17N3O7/c1-9-3-5-11(6-4-9)15(22)19-14(16(23)24)17(25)26-8-13(21)18-12-7-10(2)27-20-12/h3-7,14H,8H2,1-2H3,(H,19,22)(H,23,24)(H,18,20,21)
InChIKeyOZAPELZCCRIYCM-UHFFFAOYSA-N
XLogP0.66
TPSA147.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563517
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854411
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 2429318
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 2115665
N-(5-methyl-1,2-oxazol-3-yl)-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705533
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 2544848
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 2398164
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8864971
N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 569560
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 17393371
(E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]carbonylanilino]-4-oxobut-2-enoic acid
CID 19059172
N-(5-methyl-1,2-oxazol-3-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 836456

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylbenzoyl)amino]-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]-3-oxopropanoic acid?
The IUPAC name of 2-[(4-methylbenzoyl)amino]-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]-3-oxopropanoic acid (CID 45143448) is 2-[(4-methylbenzoyl)amino]-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]-3-oxopropanoic acid.
What is the SMILES notation for 2-[(4-methylbenzoyl)amino]-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]-3-oxopropanoic acid?
The canonical SMILES for 2-[(4-methylbenzoyl)amino]-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]-3-oxopropanoic acid is Cc1ccc(C(=O)NC(C(=O)O)C(=O)OCC(=O)Nc2cc(C)on2)cc1.
What is the InChIKey of 2-[(4-methylbenzoyl)amino]-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]-3-oxopropanoic acid?
The InChIKey is OZAPELZCCRIYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O7/c1-9-3-5-11(6-4-9)15(22)19-14(16(23)24)17(25)26-8-13(21)18-12-7-10(2)27-20-12/h3-7,14H,8H2,1-2H3,(H,19,22)(H,23,24)(H,18,20,21).
What are the key properties of 2-[(4-methylbenzoyl)amino]-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]-3-oxopropanoic acid?
2-[(4-methylbenzoyl)amino]-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]-3-oxopropanoic acid has a molecular weight of 375.34 g/mol, XLogP of 0.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylbenzoyl)amino]-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]-3-oxopropanoic acid is sourced from PubChem (CID 45143448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).