4-methyl-2-(4-oxopentan-2-ylideneamino)pentanoic acid

C11H19NO3 — CID 91329894

IUPAC4-methyl-2-(4-oxopentan-2-ylideneamino)pentanoic acid
SMILESCC(=O)C/C(C)=N/C(CC(C)C)C(=O)O
InChIInChI=1S/C11H19NO3/c1-7(2)5-10(11(14)15)12-8(3)6-9(4)13/h7,10H,5-6H2,1-4H3,(H,14,15)/b12-8+
InChIKeyFWJFTQSBYYYYFK-XYOKQWHBSA-N
MW213.28 g/mol
LogP1.93
Rot. Bonds6

About 4-methyl-2-(4-oxopentan-2-ylideneamino)pentanoic acid

4-methyl-2-(4-oxopentan-2-ylideneamino)pentanoic acid (PubChem CID 91329894) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-methyl-2-(4-oxopentan-2-ylideneamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(4-oxopentan-2-ylideneamino)pentanoic acid
PubChem CID91329894
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name4-methyl-2-(4-oxopentan-2-ylideneamino)pentanoic acid
SMILESCC(=O)C/C(C)=N/C(CC(C)C)C(=O)O
InChIInChI=1S/C11H19NO3/c1-7(2)5-10(11(14)15)12-8(3)6-9(4)13/h7,10H,5-6H2,1-4H3,(H,14,15)/b12-8+
InChIKeyFWJFTQSBYYYYFK-XYOKQWHBSA-N
XLogP1.93
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.93
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

(2S,4R)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 91819835
4-Methyl-2-(2-methylpropylideneamino)pentanoic acid
CID 14469826
2-(C-methyl-N-pentylcarbonimidoyl)pentanoic acid
CID 23175551
2-(N-hexyl-C-methylcarbonimidoyl)pentanoic acid
CID 23175591
2-(N-butyl-C-methylcarbonimidoyl)pentanoic acid
CID 23175620
(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-4-methylpentanoic acid
CID 56630515
3-Butylimino-2-ethylpentanoic acid
CID 57031173
3-Butylimino-2-methylpentanoic acid
CID 57245045
4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 76225648
2-(Ethylideneamino)-4-methylpentanoic acid
CID 87797050
2-Methyl-3-(2-methylpropylimino)pentanoic acid
CID 91329202
(2S,4S)-4-methyl-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 101221776

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-oxopentan-2-ylideneamino)pentanoic acid?
The IUPAC name of 4-methyl-2-(4-oxopentan-2-ylideneamino)pentanoic acid (CID 91329894) is 4-methyl-2-(4-oxopentan-2-ylideneamino)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(4-oxopentan-2-ylideneamino)pentanoic acid?
The canonical SMILES for 4-methyl-2-(4-oxopentan-2-ylideneamino)pentanoic acid is CC(=O)C/C(C)=N/C(CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-(4-oxopentan-2-ylideneamino)pentanoic acid?
The InChIKey is FWJFTQSBYYYYFK-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H19NO3/c1-7(2)5-10(11(14)15)12-8(3)6-9(4)13/h7,10H,5-6H2,1-4H3,(H,14,15)/b12-8+.
What are the key properties of 4-methyl-2-(4-oxopentan-2-ylideneamino)pentanoic acid?
4-methyl-2-(4-oxopentan-2-ylideneamino)pentanoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-oxopentan-2-ylideneamino)pentanoic acid is sourced from PubChem (CID 91329894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).