4-tert-butylimino-2-iminopentanoic acid

C9H16N2O2 — CID 123412428

IUPAC4-tert-butylimino-2-iminopentanoic acid
SMILES[H]/N=C(/C/C(C)=N/C(C)(C)C)C(=O)O
InChIInChI=1S/C9H16N2O2/c1-6(11-9(2,3)4)5-7(10)8(12)13/h10H,5H2,1-4H3,(H,12,13)/b10-7-,11-6+
InChIKeyYJYFXZHWGMZLSL-IKVLVDHLSA-N
MW184.24 g/mol
LogP1.74
Rot. Bonds3

About 4-tert-butylimino-2-iminopentanoic acid

4-tert-butylimino-2-iminopentanoic acid (PubChem CID 123412428) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 4-tert-butylimino-2-iminopentanoic acid.

Molecular Properties

Compound Name4-tert-butylimino-2-iminopentanoic acid
PubChem CID123412428
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name4-tert-butylimino-2-iminopentanoic acid
SMILES[H]/N=C(/C/C(C)=N/C(C)(C)C)C(=O)O
InChIInChI=1S/C9H16N2O2/c1-6(11-9(2,3)4)5-7(10)8(12)13/h10H,5H2,1-4H3,(H,12,13)/b10-7-,11-6+
InChIKeyYJYFXZHWGMZLSL-IKVLVDHLSA-N
XLogP1.74
TPSA73.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-imino-4,4-dimethylpentanoic acid
CID 148878932
4-tert-butyliminopentanoic acid
CID 146611944
2-iminohexanoic acid
CID 54447751
6-acetamido-2-iminohexanoic acid
CID 176706839
6,6,6-trifluoro-3,5-diiminohexan-2-one
CID 123221131
4-hydroxy-2-iminohexanoic acid
CID 174538418
5-imino-2,2,6,6-tetramethyl-3-oxoheptanoic acid
CID 91191059
CID 161078070
CID 161078070
4,4-dimethyl-3-oxopentanimidamide
CID 71322397
2-imino-4-methylhex-5-ynoic acid
CID 174775404
6-amino-2-imino-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 174515371
N,N-dimethylethanamine;5-imino-2,2-dimethylhexan-3-one
CID 174542988

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylimino-2-iminopentanoic acid?
The IUPAC name of 4-tert-butylimino-2-iminopentanoic acid (CID 123412428) is 4-tert-butylimino-2-iminopentanoic acid.
What is the SMILES notation for 4-tert-butylimino-2-iminopentanoic acid?
The canonical SMILES for 4-tert-butylimino-2-iminopentanoic acid is [H]/N=C(/C/C(C)=N/C(C)(C)C)C(=O)O.
What is the InChIKey of 4-tert-butylimino-2-iminopentanoic acid?
The InChIKey is YJYFXZHWGMZLSL-IKVLVDHLSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-6(11-9(2,3)4)5-7(10)8(12)13/h10H,5H2,1-4H3,(H,12,13)/b10-7-,11-6+.
What are the key properties of 4-tert-butylimino-2-iminopentanoic acid?
4-tert-butylimino-2-iminopentanoic acid has a molecular weight of 184.24 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylimino-2-iminopentanoic acid is sourced from PubChem (CID 123412428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).