4-[(1Z)-1-amino-3-methyl-1-(2-methylpropanoyloxyimino)butan-2-yl]benzoic acid

C16H22N2O4 — CID 134080758

IUPAC4-[(1Z)-1-amino-3-methyl-1-(2-methylpropanoyloxyimino)butan-2-yl]benzoic acid
SMILESCC(C)C(=O)O/N=C(\N)C(c1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C16H22N2O4/c1-9(2)13(14(17)18-22-16(21)10(3)4)11-5-7-12(8-6-11)15(19)20/h5-10,13H,1-4H3,(H2,17,18)(H,19,20)
InChIKeyRUIVFCKXSJXFIO-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.60
Rot. Bonds6

About 4-[(1Z)-1-amino-3-methyl-1-(2-methylpropanoyloxyimino)butan-2-yl]benzoic acid

4-[(1Z)-1-amino-3-methyl-1-(2-methylpropanoyloxyimino)butan-2-yl]benzoic acid (PubChem CID 134080758) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-[(1Z)-1-amino-3-methyl-1-(2-methylpropanoyloxyimino)butan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(1Z)-1-amino-3-methyl-1-(2-methylpropanoyloxyimino)butan-2-yl]benzoic acid
PubChem CID134080758
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name4-[(1Z)-1-amino-3-methyl-1-(2-methylpropanoyloxyimino)butan-2-yl]benzoic acid
SMILESCC(C)C(=O)O/N=C(\N)C(c1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C16H22N2O4/c1-9(2)13(14(17)18-22-16(21)10(3)4)11-5-7-12(8-6-11)15(19)20/h5-10,13H,1-4H3,(H2,17,18)(H,19,20)
InChIKeyRUIVFCKXSJXFIO-UHFFFAOYSA-N
XLogP2.60
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-1-amino-3-methyl-1-(2-methylpropanoyloxyimino)butan-2-yl]benzoic acid?
The IUPAC name of 4-[(1Z)-1-amino-3-methyl-1-(2-methylpropanoyloxyimino)butan-2-yl]benzoic acid (CID 134080758) is 4-[(1Z)-1-amino-3-methyl-1-(2-methylpropanoyloxyimino)butan-2-yl]benzoic acid.
What is the SMILES notation for 4-[(1Z)-1-amino-3-methyl-1-(2-methylpropanoyloxyimino)butan-2-yl]benzoic acid?
The canonical SMILES for 4-[(1Z)-1-amino-3-methyl-1-(2-methylpropanoyloxyimino)butan-2-yl]benzoic acid is CC(C)C(=O)O/N=C(\N)C(c1ccc(C(=O)O)cc1)C(C)C.
What is the InChIKey of 4-[(1Z)-1-amino-3-methyl-1-(2-methylpropanoyloxyimino)butan-2-yl]benzoic acid?
The InChIKey is RUIVFCKXSJXFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-9(2)13(14(17)18-22-16(21)10(3)4)11-5-7-12(8-6-11)15(19)20/h5-10,13H,1-4H3,(H2,17,18)(H,19,20).
What are the key properties of 4-[(1Z)-1-amino-3-methyl-1-(2-methylpropanoyloxyimino)butan-2-yl]benzoic acid?
4-[(1Z)-1-amino-3-methyl-1-(2-methylpropanoyloxyimino)butan-2-yl]benzoic acid has a molecular weight of 306.36 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-1-amino-3-methyl-1-(2-methylpropanoyloxyimino)butan-2-yl]benzoic acid is sourced from PubChem (CID 134080758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).