4-[2-methoxycarbonyl-2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-1-yl]-4-oxobutanoic acid

C17H26N2O8 — CID 21200199

IUPAC4-[2-methoxycarbonyl-2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-1-yl]-4-oxobutanoic acid
SMILESCOC(=O)C1(C)C(=O)N(CC(=O)OC(C)(C)C)CCN1C(=O)CCC(=O)O
InChIInChI=1S/C17H26N2O8/c1-16(2,3)27-13(23)10-18-8-9-19(11(20)6-7-12(21)22)17(4,14(18)24)15(25)26-5/h6-10H2,1-5H3,(H,21,22)
InChIKeyIFRBURLKJHKLON-UHFFFAOYSA-N
MW386.40 g/mol
LogP-0.20
Rot. Bonds6

About 4-[2-methoxycarbonyl-2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-1-yl]-4-oxobutanoic acid

4-[2-methoxycarbonyl-2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-1-yl]-4-oxobutanoic acid (PubChem CID 21200199) has the molecular formula C17H26N2O8 and a molecular weight of 386.40 g/mol. Its IUPAC name is 4-[2-methoxycarbonyl-2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-methoxycarbonyl-2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-1-yl]-4-oxobutanoic acid
PubChem CID21200199
Molecular FormulaC17H26N2O8
Molecular Weight386.40 g/mol
Exact Mass386.17
IUPAC Name4-[2-methoxycarbonyl-2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-1-yl]-4-oxobutanoic acid
SMILESCOC(=O)C1(C)C(=O)N(CC(=O)OC(C)(C)C)CCN1C(=O)CCC(=O)O
InChIInChI=1S/C17H26N2O8/c1-16(2,3)27-13(23)10-18-8-9-19(11(20)6-7-12(21)22)17(4,14(18)24)15(25)26-5/h6-10H2,1-5H3,(H,21,22)
InChIKeyIFRBURLKJHKLON-UHFFFAOYSA-N
XLogP-0.20
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxycarbonyl-2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[2-methoxycarbonyl-2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-1-yl]-4-oxobutanoic acid (CID 21200199) is 4-[2-methoxycarbonyl-2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-methoxycarbonyl-2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-methoxycarbonyl-2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-1-yl]-4-oxobutanoic acid is COC(=O)C1(C)C(=O)N(CC(=O)OC(C)(C)C)CCN1C(=O)CCC(=O)O.
What is the InChIKey of 4-[2-methoxycarbonyl-2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is IFRBURLKJHKLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O8/c1-16(2,3)27-13(23)10-18-8-9-19(11(20)6-7-12(21)22)17(4,14(18)24)15(25)26-5/h6-10H2,1-5H3,(H,21,22).
What are the key properties of 4-[2-methoxycarbonyl-2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-1-yl]-4-oxobutanoic acid?
4-[2-methoxycarbonyl-2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 386.40 g/mol, XLogP of -0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxycarbonyl-2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxopiperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 21200199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).