2-[(4-methoxy-4-oxobutanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C14H23NO7 — CID 58996824

IUPAC2-[(4-methoxy-4-oxobutanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCOC(=O)CCC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H23NO7/c1-14(2,3)22-12(18)7-5-9(13(19)20)15-10(16)6-8-11(17)21-4/h9H,5-8H2,1-4H3,(H,15,16)(H,19,20)
InChIKeyWUQLXOHOSYQXHD-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.63
Rot. Bonds8

About 2-[(4-methoxy-4-oxobutanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

2-[(4-methoxy-4-oxobutanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 58996824) has the molecular formula C14H23NO7 and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-[(4-methoxy-4-oxobutanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[(4-methoxy-4-oxobutanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID58996824
Molecular FormulaC14H23NO7
Molecular Weight317.34 g/mol
Exact Mass317.15
IUPAC Name2-[(4-methoxy-4-oxobutanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCOC(=O)CCC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H23NO7/c1-14(2,3)22-12(18)7-5-9(13(19)20)15-10(16)6-8-11(17)21-4/h9H,5-8H2,1-4H3,(H,15,16)(H,19,20)
InChIKeyWUQLXOHOSYQXHD-UHFFFAOYSA-N
XLogP0.63
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(4-methoxy-4-oxobutanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid with MolForge

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Related Compounds

(2R)-2-[(2-acetamidoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 106931636
(2R)-2-(3-methylpentanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 106931624
1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate
CID 168721515
(2R)-2-[(2-tert-butylsulfanylacetyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820679
5-methoxy-5-oxo-2-[[2-(prop-2-ynylamino)acetyl]amino]pentanoic acid
CID 82787521
(2R)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 106931669
3-hydroxy-2-[(4-methoxy-4-oxobutanoyl)amino]propanoic acid
CID 101050675
(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58818226
(2R)-2-[3-(ethylamino)propanoylamino]-5-methoxy-5-oxopentanoic acid
CID 114005141
(2S)-2-(4-methylpentanoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841237
(2R)-2-(5-aminopentanoylamino)-5-methoxy-5-oxopentanoic acid
CID 113342345
(2S)-5-(2-aminoethylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoic acid
CID 121333040

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-4-oxobutanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of 2-[(4-methoxy-4-oxobutanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 58996824) is 2-[(4-methoxy-4-oxobutanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for 2-[(4-methoxy-4-oxobutanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for 2-[(4-methoxy-4-oxobutanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is COC(=O)CCC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(4-methoxy-4-oxobutanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is WUQLXOHOSYQXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO7/c1-14(2,3)22-12(18)7-5-9(13(19)20)15-10(16)6-8-11(17)21-4/h9H,5-8H2,1-4H3,(H,15,16)(H,19,20).
What are the key properties of 2-[(4-methoxy-4-oxobutanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
2-[(4-methoxy-4-oxobutanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 317.34 g/mol, XLogP of 0.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-4-oxobutanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 58996824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).