(2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylsulfanylbutanoic acid

C14H21NO4S — CID 135909152

IUPAC(2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](/N=C/C1=C(O)CC(C)(C)CC1=O)C(=O)O
InChIInChI=1S/C14H21NO4S/c1-14(2)6-11(16)9(12(17)7-14)8-15-10(13(18)19)4-5-20-3/h8,10,16H,4-7H2,1-3H3,(H,18,19)/b15-8+/t10-/m1/s1
InChIKeyDWFVRTGOBJSDIM-XBLUXWHVSA-N
MW299.39 g/mol
LogP2.46
Rot. Bonds6

About (2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylsulfanylbutanoic acid

(2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylsulfanylbutanoic acid (PubChem CID 135909152) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is (2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylsulfanylbutanoic acid
PubChem CID135909152
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name(2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](/N=C/C1=C(O)CC(C)(C)CC1=O)C(=O)O
InChIInChI=1S/C14H21NO4S/c1-14(2)6-11(16)9(12(17)7-14)8-15-10(13(18)19)4-5-20-3/h8,10,16H,4-7H2,1-3H3,(H,18,19)/b15-8+/t10-/m1/s1
InChIKeyDWFVRTGOBJSDIM-XBLUXWHVSA-N
XLogP2.46
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]propanoic acid
CID 136707678
(2R)-5-amino-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-5-oxopentanoic acid
CID 136897369
(2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylpentanoic acid
CID 136765091
2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylsulfanylbutanoic acid
CID 3713857
4-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]benzoic acid
CID 135441968
3-hydroxy-2-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135873468
(2S)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-4-methylpentanoic acid
CID 140925239
2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135457773
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 3970046
4-[[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]-N-phenylpiperazine-1-carboxamide
CID 135619807
(2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-4-methylsulfanylbutanoic acid
CID 25141714
3,4-bis[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzoic acid
CID 135465739

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylsulfanylbutanoic acid (CID 135909152) is (2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](/N=C/C1=C(O)CC(C)(C)CC1=O)C(=O)O.
What is the InChIKey of (2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylsulfanylbutanoic acid?
The InChIKey is DWFVRTGOBJSDIM-XBLUXWHVSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-14(2)6-11(16)9(12(17)7-14)8-15-10(13(18)19)4-5-20-3/h8,10,16H,4-7H2,1-3H3,(H,18,19)/b15-8+/t10-/m1/s1.
What are the key properties of (2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylsulfanylbutanoic acid has a molecular weight of 299.39 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 135909152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).