2-(3-methoxy-3-oxopropyl)imino-4-methylpentanoic acid

C10H17NO4 — CID 101117454

IUPAC2-(3-methoxy-3-oxopropyl)imino-4-methylpentanoic acid
SMILESCOC(=O)CC/N=C(\CC(C)C)C(=O)O
InChIInChI=1S/C10H17NO4/c1-7(2)6-8(10(13)14)11-5-4-9(12)15-3/h7H,4-6H2,1-3H3,(H,13,14)/b11-8+
InChIKeyALMDRBQILIKEPM-DHZHZOJOSA-N
MW215.25 g/mol
LogP1.12
Rot. Bonds6

About 2-(3-methoxy-3-oxopropyl)imino-4-methylpentanoic acid

2-(3-methoxy-3-oxopropyl)imino-4-methylpentanoic acid (PubChem CID 101117454) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-(3-methoxy-3-oxopropyl)imino-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(3-methoxy-3-oxopropyl)imino-4-methylpentanoic acid
PubChem CID101117454
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name2-(3-methoxy-3-oxopropyl)imino-4-methylpentanoic acid
SMILESCOC(=O)CC/N=C(\CC(C)C)C(=O)O
InChIInChI=1S/C10H17NO4/c1-7(2)6-8(10(13)14)11-5-4-9(12)15-3/h7H,4-6H2,1-3H3,(H,13,14)/b11-8+
InChIKeyALMDRBQILIKEPM-DHZHZOJOSA-N
XLogP1.12
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Butylimino-2-methylpentanoic acid
CID 57245045
2-Methyl-3-(2-methylpropylimino)pentanoic acid
CID 91329202
3-Butoxycarbonylimino-2-methylpentanoic acid
CID 123360547
2-Ethyliminopentyl propanoate;pentanoic acid
CID 175487077
methyl (2S)-2-propan-2-yl-2H-azirine-3-carboxylate
CID 102079663

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-3-oxopropyl)imino-4-methylpentanoic acid?
The IUPAC name of 2-(3-methoxy-3-oxopropyl)imino-4-methylpentanoic acid (CID 101117454) is 2-(3-methoxy-3-oxopropyl)imino-4-methylpentanoic acid.
What is the SMILES notation for 2-(3-methoxy-3-oxopropyl)imino-4-methylpentanoic acid?
The canonical SMILES for 2-(3-methoxy-3-oxopropyl)imino-4-methylpentanoic acid is COC(=O)CC/N=C(\CC(C)C)C(=O)O.
What is the InChIKey of 2-(3-methoxy-3-oxopropyl)imino-4-methylpentanoic acid?
The InChIKey is ALMDRBQILIKEPM-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H17NO4/c1-7(2)6-8(10(13)14)11-5-4-9(12)15-3/h7H,4-6H2,1-3H3,(H,13,14)/b11-8+.
What are the key properties of 2-(3-methoxy-3-oxopropyl)imino-4-methylpentanoic acid?
2-(3-methoxy-3-oxopropyl)imino-4-methylpentanoic acid has a molecular weight of 215.25 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-oxopropyl)imino-4-methylpentanoic acid is sourced from PubChem (CID 101117454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).