(2S)-3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]propanoic acid

C12H17NO5 — CID 136707678

IUPAC(2S)-3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]propanoic acid
SMILESCC1(C)CC(=O)C(/C=N/[C@@H](CO)C(=O)O)=C(O)C1
InChIInChI=1S/C12H17NO5/c1-12(2)3-9(15)7(10(16)4-12)5-13-8(6-14)11(17)18/h5,8,14-15H,3-4,6H2,1-2H3,(H,17,18)/b13-5+/t8-/m0/s1
InChIKeyLXLJQIMOLZMFDU-XEPABTDDSA-N
MW255.27 g/mol
LogP0.70
Rot. Bonds4

About (2S)-3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]propanoic acid

(2S)-3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]propanoic acid (PubChem CID 136707678) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]propanoic acid
PubChem CID136707678
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name(2S)-3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]propanoic acid
SMILESCC1(C)CC(=O)C(/C=N/[C@@H](CO)C(=O)O)=C(O)C1
InChIInChI=1S/C12H17NO5/c1-12(2)3-9(15)7(10(16)4-12)5-13-8(6-14)11(17)18/h5,8,14-15H,3-4,6H2,1-2H3,(H,17,18)/b13-5+/t8-/m0/s1
InChIKeyLXLJQIMOLZMFDU-XEPABTDDSA-N
XLogP0.70
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]propanoic acid (CID 136707678) is (2S)-3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]propanoic acid is CC1(C)CC(=O)C(/C=N/[C@@H](CO)C(=O)O)=C(O)C1.
What is the InChIKey of (2S)-3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]propanoic acid?
The InChIKey is LXLJQIMOLZMFDU-XEPABTDDSA-N. The full InChI is InChI=1S/C12H17NO5/c1-12(2)3-9(15)7(10(16)4-12)5-13-8(6-14)11(17)18/h5,8,14-15H,3-4,6H2,1-2H3,(H,17,18)/b13-5+/t8-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]propanoic acid?
(2S)-3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]propanoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]propanoic acid is sourced from PubChem (CID 136707678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).