3-butylimino-2-methylpentanoic acid

C10H19NO2 — CID 57245045

IUPAC3-butylimino-2-methylpentanoic acid
SMILESCCCC/N=C(\CC)C(C)C(=O)O
InChIInChI=1S/C10H19NO2/c1-4-6-7-11-9(5-2)8(3)10(12)13/h8H,4-7H2,1-3H3,(H,12,13)/b11-9+
InChIKeyMNOAYSNLQMWVRR-PKNBQFBNSA-N
MW185.27 g/mol
LogP2.36
Rot. Bonds6

About 3-butylimino-2-methylpentanoic acid

3-butylimino-2-methylpentanoic acid (PubChem CID 57245045) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is 3-butylimino-2-methylpentanoic acid.

Molecular Properties

Compound Name3-butylimino-2-methylpentanoic acid
PubChem CID57245045
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name3-butylimino-2-methylpentanoic acid
SMILESCCCC/N=C(\CC)C(C)C(=O)O
InChIInChI=1S/C10H19NO2/c1-4-6-7-11-9(5-2)8(3)10(12)13/h8H,4-7H2,1-3H3,(H,12,13)/b11-9+
InChIKeyMNOAYSNLQMWVRR-PKNBQFBNSA-N
XLogP2.36
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-Difluoro-4-methyl-3-propan-2-yliminopentanoic acid
CID 166047489
4-Methyl-2-(4-oxopentan-2-ylideneamino)pentanoic acid
CID 91329894
4-Methyl-2-(2-methylpropylideneamino)pentanoic acid
CID 14469826
4-Ethyliminopentanoic acid
CID 20666902
2-(C-methyl-N-pentylcarbonimidoyl)pentanoic acid
CID 23175551
3-Pentyliminobutanoic acid
CID 23175555
2-(N-cyclohexyl-C-methylcarbonimidoyl)pentanoic acid
CID 23175557
2-Ethyl-3-hexyliminobutanoic acid
CID 23175565
2-(N-butyl-C-methylcarbonimidoyl)hexanoic acid
CID 23175577
2-(N-hexyl-C-methylcarbonimidoyl)pentanoic acid
CID 23175591
2-(N-hexyl-C-methylcarbonimidoyl)hexanoic acid
CID 23175593
3-Butylimino-2-methylbutanoic acid
CID 23175595

Frequently Asked Questions

What is the IUPAC name of 3-butylimino-2-methylpentanoic acid?
The IUPAC name of 3-butylimino-2-methylpentanoic acid (CID 57245045) is 3-butylimino-2-methylpentanoic acid.
What is the SMILES notation for 3-butylimino-2-methylpentanoic acid?
The canonical SMILES for 3-butylimino-2-methylpentanoic acid is CCCC/N=C(\CC)C(C)C(=O)O.
What is the InChIKey of 3-butylimino-2-methylpentanoic acid?
The InChIKey is MNOAYSNLQMWVRR-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H19NO2/c1-4-6-7-11-9(5-2)8(3)10(12)13/h8H,4-7H2,1-3H3,(H,12,13)/b11-9+.
What are the key properties of 3-butylimino-2-methylpentanoic acid?
3-butylimino-2-methylpentanoic acid has a molecular weight of 185.27 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylimino-2-methylpentanoic acid is sourced from PubChem (CID 57245045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).