(2R)-5-amino-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-5-oxopentanoic acid

C14H20N2O5 — CID 136897369

IUPAC(2R)-5-amino-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-5-oxopentanoic acid
SMILESCC1(C)CC(=O)C(/C=N/[C@H](CCC(N)=O)C(=O)O)=C(O)C1
InChIInChI=1S/C14H20N2O5/c1-14(2)5-10(17)8(11(18)6-14)7-16-9(13(20)21)3-4-12(15)19/h7,9,17H,3-6H2,1-2H3,(H2,15,19)(H,20,21)/b16-7+/t9-/m1/s1
InChIKeyBKFZXQAEDHCSNM-UHDDOIDHSA-N
MW296.32 g/mol
LogP0.98
Rot. Bonds6

About (2R)-5-amino-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-5-oxopentanoic acid

(2R)-5-amino-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-5-oxopentanoic acid (PubChem CID 136897369) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is (2R)-5-amino-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-5-amino-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-5-oxopentanoic acid
PubChem CID136897369
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name(2R)-5-amino-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-5-oxopentanoic acid
SMILESCC1(C)CC(=O)C(/C=N/[C@H](CCC(N)=O)C(=O)O)=C(O)C1
InChIInChI=1S/C14H20N2O5/c1-14(2)5-10(17)8(11(18)6-14)7-16-9(13(20)21)3-4-12(15)19/h7,9,17H,3-6H2,1-2H3,(H2,15,19)(H,20,21)/b16-7+/t9-/m1/s1
InChIKeyBKFZXQAEDHCSNM-UHDDOIDHSA-N
XLogP0.98
TPSA130.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-5-amino-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-5-oxopentanoic 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)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylpentanoic acid
CID 136765091
2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]pentanedioic acid
CID 135798260
2-(ethoxyiminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135410672
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-[[(2E,4Z)-6-bromohexa-2,4-dien-3-yl]iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 137203918
2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135457773
2-[(2-amino-4-benzoylphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 170908194
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 3970046
(2R)-3-hydroxy-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propanoic acid
CID 135924654

Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-5-oxopentanoic acid?
The IUPAC name of (2R)-5-amino-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-5-oxopentanoic acid (CID 136897369) is (2R)-5-amino-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-5-amino-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-5-oxopentanoic acid?
The canonical SMILES for (2R)-5-amino-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-5-oxopentanoic acid is CC1(C)CC(=O)C(/C=N/[C@H](CCC(N)=O)C(=O)O)=C(O)C1.
What is the InChIKey of (2R)-5-amino-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-5-oxopentanoic acid?
The InChIKey is BKFZXQAEDHCSNM-UHDDOIDHSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-14(2)5-10(17)8(11(18)6-14)7-16-9(13(20)21)3-4-12(15)19/h7,9,17H,3-6H2,1-2H3,(H2,15,19)(H,20,21)/b16-7+/t9-/m1/s1.
What are the key properties of (2R)-5-amino-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-5-oxopentanoic acid?
(2R)-5-amino-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-5-oxopentanoic acid has a molecular weight of 296.32 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-amino-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-5-oxopentanoic acid is sourced from PubChem (CID 136897369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).