2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]pentanedioic acid

C11H17NO6 — CID 162756458

IUPAC2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]pentanedioic acid
SMILESCC(C)(C)OC(=O)/N=C/C(CCC(=O)O)C(=O)O
InChIInChI=1S/C11H17NO6/c1-11(2,3)18-10(17)12-6-7(9(15)16)4-5-8(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)(H,15,16)/b12-6+
InChIKeyZKIRRJUYTARBNX-WUXMJOGZSA-N
MW259.26 g/mol
LogP1.56
Rot. Bonds5

About 2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]pentanedioic acid

2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]pentanedioic acid (PubChem CID 162756458) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]pentanedioic acid.

Molecular Properties

Compound Name2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]pentanedioic acid
PubChem CID162756458
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]pentanedioic acid
SMILESCC(C)(C)OC(=O)/N=C/C(CCC(=O)O)C(=O)O
InChIInChI=1S/C11H17NO6/c1-11(2,3)18-10(17)12-6-7(9(15)16)4-5-8(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)(H,15,16)/b12-6+
InChIKeyZKIRRJUYTARBNX-WUXMJOGZSA-N
XLogP1.56
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[(2-Methylpropan-2-yl)oxycarbonylimino]pentanoic acid
CID 91406098
2-(Acetyliminomethyl)pentanedioic acid
CID 138702660
2-[(2-Methylpropan-2-yl)oxycarbonyliminomethyl]butanoic acid
CID 154039097
5-methoxy-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxopentanoic acid
CID 162756137
5-Methyl-3-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]hexanoic acid
CID 167047260
5-Methoxy-4-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxopentanoic acid
CID 170014642
2-Methyl-4-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid
CID 174544443
2-[2-[(2-Methylpropan-2-yl)oxycarbonylimino]ethyl]butanedioic acid
CID 174585902
(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid
CID 174639973
(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid
CID 174692646

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]pentanedioic acid?
The IUPAC name of 2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]pentanedioic acid (CID 162756458) is 2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]pentanedioic acid.
What is the SMILES notation for 2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]pentanedioic acid?
The canonical SMILES for 2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]pentanedioic acid is CC(C)(C)OC(=O)/N=C/C(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]pentanedioic acid?
The InChIKey is ZKIRRJUYTARBNX-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H17NO6/c1-11(2,3)18-10(17)12-6-7(9(15)16)4-5-8(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)(H,15,16)/b12-6+.
What are the key properties of 2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]pentanedioic acid?
2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]pentanedioic acid has a molecular weight of 259.26 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]pentanedioic acid is sourced from PubChem (CID 162756458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).