2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoic acid

C11H19NO4 — CID 56631024

IUPAC2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoic acid
SMILESCCC(=NC(=O)OC(C)(C)C)C(C)C(=O)O
InChIInChI=1S/C11H19NO4/c1-6-8(7(2)9(13)14)12-10(15)16-11(3,4)5/h7H,6H2,1-5H3,(H,13,14)
InChIKeyCCJMGUSLFCWFPO-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.49
Rot. Bonds3

About 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoic acid

2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoic acid (PubChem CID 56631024) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoic acid
PubChem CID56631024
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoic acid
SMILESCCC(=NC(=O)OC(C)(C)C)C(C)C(=O)O
InChIInChI=1S/C11H19NO4/c1-6-8(7(2)9(13)14)12-10(15)16-11(3,4)5/h7H,6H2,1-5H3,(H,13,14)
InChIKeyCCJMGUSLFCWFPO-UHFFFAOYSA-N
XLogP2.49
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-Dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid
CID 90705597
3-Tert-butylimino-2-methylpentanoic acid
CID 91075062
5-Methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid
CID 91095338
3-Cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
CID 91315120
4,4-Dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoic acid
CID 91507469
Methyl 4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoate
CID 91512704
3-Butoxycarbonylimino-2-methylpentanoic acid
CID 123360547
(1R)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclopentane-1-carboxylic acid
CID 163972747
(1S)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclopentane-1-carboxylic acid
CID 173968410
4-[(2-Methylpropan-2-yl)oxycarbonylimino]pentanoic acid
CID 159246381
methyl (2E)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]acetate
CID 177594716

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoic acid?
The IUPAC name of 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoic acid (CID 56631024) is 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoic acid.
What is the SMILES notation for 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoic acid?
The canonical SMILES for 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoic acid is CCC(=NC(=O)OC(C)(C)C)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoic acid?
The InChIKey is CCJMGUSLFCWFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-6-8(7(2)9(13)14)12-10(15)16-11(3,4)5/h7H,6H2,1-5H3,(H,13,14).
What are the key properties of 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoic acid?
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoic acid has a molecular weight of 229.28 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoic acid is sourced from PubChem (CID 56631024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).