(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoic acid

C10H13NO7 — CID 6999586

IUPAC(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoic acid
SMILESCC1(C)OC(=O)C(/C=N/[C@H](CO)C(=O)O)C(=O)O1
InChIInChI=1S/C10H13NO7/c1-10(2)17-8(15)5(9(16)18-10)3-11-6(4-12)7(13)14/h3,5-6,12H,4H2,1-2H3,(H,13,14)/b11-3+/t6-/m1/s1
InChIKeyCUURPUNEQZLVKO-TWCFENQISA-N
MW259.21 g/mol
LogP-1.04
Rot. Bonds4

About (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoic acid

(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoic acid (PubChem CID 6999586) has the molecular formula C10H13NO7 and a molecular weight of 259.21 g/mol. Its IUPAC name is (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoic acid
PubChem CID6999586
Molecular FormulaC10H13NO7
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoic acid
SMILESCC1(C)OC(=O)C(/C=N/[C@H](CO)C(=O)O)C(=O)O1
InChIInChI=1S/C10H13NO7/c1-10(2)17-8(15)5(9(16)18-10)3-11-6(4-12)7(13)14/h3,5-6,12H,4H2,1-2H3,(H,13,14)/b11-3+/t6-/m1/s1
InChIKeyCUURPUNEQZLVKO-TWCFENQISA-N
XLogP-1.04
TPSA122.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoic acid
CID 6946889
(2S)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoate
CID 6946886
(2R)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioic acid
CID 6973616
2-methylpropyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]benzoate
CID 57049362
4-[[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]methyl]benzoate
CID 6946883
(2S)-3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]propanoic acid
CID 136707678
(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-enoic acid
CID 59875758
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-N-hydroxybenzeneamine oxide
CID 163150413
3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropanal
CID 142275191
(2S)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioate
CID 6973613
5-[(E)-2-methoxyethenyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 14978498
2,2-dimethyl-5-(2-methylpent-4-enoyl)-1,3-dioxane-4,6-dione
CID 123971368

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoic acid (CID 6999586) is (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoic acid is CC1(C)OC(=O)C(/C=N/[C@H](CO)C(=O)O)C(=O)O1.
What is the InChIKey of (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoic acid?
The InChIKey is CUURPUNEQZLVKO-TWCFENQISA-N. The full InChI is InChI=1S/C10H13NO7/c1-10(2)17-8(15)5(9(16)18-10)3-11-6(4-12)7(13)14/h3,5-6,12H,4H2,1-2H3,(H,13,14)/b11-3+/t6-/m1/s1.
What are the key properties of (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoic acid?
(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoic acid has a molecular weight of 259.21 g/mol, XLogP of -1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 6999586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).