ethyl 3-[(1S)-2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propyl]-5-pentyl-4H-1,2-oxazole-5-carboxylate

C23H40N2O6 — CID 139945695

IUPACethyl 3-[(1S)-2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propyl]-5-pentyl-4H-1,2-oxazole-5-carboxylate
SMILESCCCCCC1(C(=O)OCC)CC([C@@H](NC(=O)CCC(=O)OC(C)(C)C)C(C)C)=NO1
InChIInChI=1S/C23H40N2O6/c1-8-10-11-14-23(21(28)29-9-2)15-17(25-31-23)20(16(3)4)24-18(26)12-13-19(27)30-22(5,6)7/h16,20H,8-15H2,1-7H3,(H,24,26)/t20-,23?/m0/s1
InChIKeyUKZBGFJSOFYKQQ-AJZOCDQUSA-N
MW440.58 g/mol
LogP3.91
Rot. Bonds12

About ethyl 3-[(1S)-2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propyl]-5-pentyl-4H-1,2-oxazole-5-carboxylate

ethyl 3-[(1S)-2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propyl]-5-pentyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 139945695) has the molecular formula C23H40N2O6 and a molecular weight of 440.58 g/mol. Its IUPAC name is ethyl 3-[(1S)-2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propyl]-5-pentyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(1S)-2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propyl]-5-pentyl-4H-1,2-oxazole-5-carboxylate
PubChem CID139945695
Molecular FormulaC23H40N2O6
Molecular Weight440.58 g/mol
Exact Mass440.29
IUPAC Nameethyl 3-[(1S)-2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propyl]-5-pentyl-4H-1,2-oxazole-5-carboxylate
SMILESCCCCCC1(C(=O)OCC)CC([C@@H](NC(=O)CCC(=O)OC(C)(C)C)C(C)C)=NO1
InChIInChI=1S/C23H40N2O6/c1-8-10-11-14-23(21(28)29-9-2)15-17(25-31-23)20(16(3)4)24-18(26)12-13-19(27)30-22(5,6)7/h16,20H,8-15H2,1-7H3,(H,24,26)/t20-,23?/m0/s1
InChIKeyUKZBGFJSOFYKQQ-AJZOCDQUSA-N
XLogP3.91
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1S)-2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propyl]-5-pentyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-[(1S)-2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propyl]-5-pentyl-4H-1,2-oxazole-5-carboxylate (CID 139945695) is ethyl 3-[(1S)-2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propyl]-5-pentyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(1S)-2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propyl]-5-pentyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(1S)-2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propyl]-5-pentyl-4H-1,2-oxazole-5-carboxylate is CCCCCC1(C(=O)OCC)CC([C@@H](NC(=O)CCC(=O)OC(C)(C)C)C(C)C)=NO1.
What is the InChIKey of ethyl 3-[(1S)-2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propyl]-5-pentyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is UKZBGFJSOFYKQQ-AJZOCDQUSA-N. The full InChI is InChI=1S/C23H40N2O6/c1-8-10-11-14-23(21(28)29-9-2)15-17(25-31-23)20(16(3)4)24-18(26)12-13-19(27)30-22(5,6)7/h16,20H,8-15H2,1-7H3,(H,24,26)/t20-,23?/m0/s1.
What are the key properties of ethyl 3-[(1S)-2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propyl]-5-pentyl-4H-1,2-oxazole-5-carboxylate?
ethyl 3-[(1S)-2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propyl]-5-pentyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 440.58 g/mol, XLogP of 3.91, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1S)-2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propyl]-5-pentyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 139945695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).