2-[[4-(2-carboxy-2-ethylbutanoyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]-2-ethylbutanoic acid

C23H27NO10 — CID 164678716

IUPAC2-[[4-(2-carboxy-2-ethylbutanoyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)OC1(OC(=O)C(CC)(CC)C(=O)O)C(=O)ON=C1c1ccccc1
InChIInChI=1S/C23H27NO10/c1-5-21(6-2,16(25)26)18(29)32-23(33-19(30)22(7-3,8-4)17(27)28)15(24-34-20(23)31)14-12-10-9-11-13-14/h9-13H,5-8H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyDVKGJUZQADZDJE-UHFFFAOYSA-N
MW477.47 g/mol
LogP2.51
Rot. Bonds11

About 2-[[4-(2-carboxy-2-ethylbutanoyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]-2-ethylbutanoic acid

2-[[4-(2-carboxy-2-ethylbutanoyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]-2-ethylbutanoic acid (PubChem CID 164678716) has the molecular formula C23H27NO10 and a molecular weight of 477.47 g/mol. Its IUPAC name is 2-[[4-(2-carboxy-2-ethylbutanoyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[4-(2-carboxy-2-ethylbutanoyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]-2-ethylbutanoic acid
PubChem CID164678716
Molecular FormulaC23H27NO10
Molecular Weight477.47 g/mol
Exact Mass477.16
IUPAC Name2-[[4-(2-carboxy-2-ethylbutanoyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)OC1(OC(=O)C(CC)(CC)C(=O)O)C(=O)ON=C1c1ccccc1
InChIInChI=1S/C23H27NO10/c1-5-21(6-2,16(25)26)18(29)32-23(33-19(30)22(7-3,8-4)17(27)28)15(24-34-20(23)31)14-12-10-9-11-13-14/h9-13H,5-8H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyDVKGJUZQADZDJE-UHFFFAOYSA-N
XLogP2.51
TPSA165.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze 2-[[4-(2-carboxy-2-ethylbutanoyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]-2-ethylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[(4-Benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 164677148
1-[(5-Oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 164677149
1-[(4-Benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 164677150
2-[(4-Benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid
CID 164678710
2-Ethyl-2-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]butanoic acid
CID 164678711
2-[(4-Benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid
CID 164678712
1-[[4-(1-Carboxycyclopropanecarbonyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]cyclopropane-1-carboxylic acid
CID 164678715
Ethyl 4-hydroxy-5-oxo-3-phenyl-1,2-oxazole-4-carboxylate
CID 337525
(2Z)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-phenylacetic acid
CID 20395067
2-[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethoxy]imino-2-phenylacetic acid
CID 54405950
2-[2-Methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-phenylacetic acid
CID 173445640

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-carboxy-2-ethylbutanoyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[4-(2-carboxy-2-ethylbutanoyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]-2-ethylbutanoic acid (CID 164678716) is 2-[[4-(2-carboxy-2-ethylbutanoyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[4-(2-carboxy-2-ethylbutanoyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[4-(2-carboxy-2-ethylbutanoyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]-2-ethylbutanoic acid is CCC(CC)(C(=O)O)C(=O)OC1(OC(=O)C(CC)(CC)C(=O)O)C(=O)ON=C1c1ccccc1.
What is the InChIKey of 2-[[4-(2-carboxy-2-ethylbutanoyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]-2-ethylbutanoic acid?
The InChIKey is DVKGJUZQADZDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO10/c1-5-21(6-2,16(25)26)18(29)32-23(33-19(30)22(7-3,8-4)17(27)28)15(24-34-20(23)31)14-12-10-9-11-13-14/h9-13H,5-8H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[4-(2-carboxy-2-ethylbutanoyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]-2-ethylbutanoic acid?
2-[[4-(2-carboxy-2-ethylbutanoyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]-2-ethylbutanoic acid has a molecular weight of 477.47 g/mol, XLogP of 2.51, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-carboxy-2-ethylbutanoyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]-2-ethylbutanoic acid is sourced from PubChem (CID 164678716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).