(2S,3R)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxybutanoic acid

C12H21NO5 — CID 24796654

IUPAC(2S,3R)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](/N=C/CC1OCC(C)(C)CO1)C(=O)O
InChIInChI=1S/C12H21NO5/c1-8(14)10(11(15)16)13-5-4-9-17-6-12(2,3)7-18-9/h5,8-10,14H,4,6-7H2,1-3H3,(H,15,16)/b13-5+/t8-,10+/m1/s1
InChIKeyAREPUFLWDAWUPL-ROEAQQRESA-N
MW259.30 g/mol
LogP0.68
Rot. Bonds5

About (2S,3R)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxybutanoic acid

(2S,3R)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxybutanoic acid (PubChem CID 24796654) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is (2S,3R)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxybutanoic acid
PubChem CID24796654
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name(2S,3R)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](/N=C/CC1OCC(C)(C)CO1)C(=O)O
InChIInChI=1S/C12H21NO5/c1-8(14)10(11(15)16)13-5-4-9-17-6-12(2,3)7-18-9/h5,8-10,14H,4,6-7H2,1-3H3,(H,15,16)/b13-5+/t8-,10+/m1/s1
InChIKeyAREPUFLWDAWUPL-ROEAQQRESA-N
XLogP0.68
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.68
H-Bond Donors ≤ 52
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,3R)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxybutanoic acid (CID 24796654) is (2S,3R)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](/N=C/CC1OCC(C)(C)CO1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxybutanoic acid?
The InChIKey is AREPUFLWDAWUPL-ROEAQQRESA-N. The full InChI is InChI=1S/C12H21NO5/c1-8(14)10(11(15)16)13-5-4-9-17-6-12(2,3)7-18-9/h5,8-10,14H,4,6-7H2,1-3H3,(H,15,16)/b13-5+/t8-,10+/m1/s1.
What are the key properties of (2S,3R)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxybutanoic acid has a molecular weight of 259.30 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 24796654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).