(2S)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-4-methylpentanoic acid

C16H25NO4 — CID 140925239

IUPAC(2S)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-4-methylpentanoic acid
SMILESC/C(=N\[C@@H](CC(C)C)C(=O)O)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C16H25NO4/c1-9(2)6-11(15(20)21)17-10(3)14-12(18)7-16(4,5)8-13(14)19/h9,11,18H,6-8H2,1-5H3,(H,20,21)/b17-10+/t11-/m0/s1
InChIKeyQTZBKGFVZQDIGR-MUOOZZNISA-N
MW295.38 g/mol
LogP3.15
Rot. Bonds5

About (2S)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-4-methylpentanoic acid

(2S)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-4-methylpentanoic acid (PubChem CID 140925239) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is (2S)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-4-methylpentanoic acid
PubChem CID140925239
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name(2S)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-4-methylpentanoic acid
SMILESC/C(=N\[C@@H](CC(C)C)C(=O)O)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C16H25NO4/c1-9(2)6-11(15(20)21)17-10(3)14-12(18)7-16(4,5)8-13(14)19/h9,11,18H,6-8H2,1-5H3,(H,20,21)/b17-10+/t11-/m0/s1
InChIKeyQTZBKGFVZQDIGR-MUOOZZNISA-N
XLogP3.15
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-tritylsulfanylpropanoic acid
CID 136859374
(2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylpentanoic acid
CID 136765091
(2R)-3-hydroxy-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propanoic acid
CID 135924654
2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 137304062
3-hydroxy-2-[N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 163161957
3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135495325
3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenacylcarbonimidoyl)cyclohex-2-en-1-one
CID 170908191
(2S)-3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]propanoic acid
CID 136707678
2-[N-[(2S)-butan-2-yl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135718776
(2R)-2-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)propyl]-4-methylpentanoic acid
CID 149073076
(2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylsulfanylbutanoic acid
CID 135909152
(2R)-5-amino-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-5-oxopentanoic acid
CID 136897369

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-4-methylpentanoic acid (CID 140925239) is (2S)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-4-methylpentanoic acid is C/C(=N\[C@@H](CC(C)C)C(=O)O)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of (2S)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-4-methylpentanoic acid?
The InChIKey is QTZBKGFVZQDIGR-MUOOZZNISA-N. The full InChI is InChI=1S/C16H25NO4/c1-9(2)6-11(15(20)21)17-10(3)14-12(18)7-16(4,5)8-13(14)19/h9,11,18H,6-8H2,1-5H3,(H,20,21)/b17-10+/t11-/m0/s1.
What are the key properties of (2S)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-4-methylpentanoic acid?
(2S)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-4-methylpentanoic acid has a molecular weight of 295.38 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-4-methylpentanoic acid is sourced from PubChem (CID 140925239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).