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

C11H19NO5 — CID 24796653

IUPAC(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoic acid
SMILESCC1(C)COC(C/C=N/[C@@H](CO)C(=O)O)OC1
InChIInChI=1S/C11H19NO5/c1-11(2)6-16-9(17-7-11)3-4-12-8(5-13)10(14)15/h4,8-9,13H,3,5-7H2,1-2H3,(H,14,15)/b12-4+/t8-/m0/s1
InChIKeyWOGDPBSDAUXQND-RBSUDNFPSA-N
MW245.27 g/mol
LogP0.29
Rot. Bonds5

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

(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoic acid (PubChem CID 24796653) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoic acid
PubChem CID24796653
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoic acid
SMILESCC1(C)COC(C/C=N/[C@@H](CO)C(=O)O)OC1
InChIInChI=1S/C11H19NO5/c1-11(2)6-16-9(17-7-11)3-4-12-8(5-13)10(14)15/h4,8-9,13H,3,5-7H2,1-2H3,(H,14,15)/b12-4+/t8-/m0/s1
InChIKeyWOGDPBSDAUXQND-RBSUDNFPSA-N
XLogP0.29
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.29
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)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoic acid (CID 24796653) is (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoic acid is CC1(C)COC(C/C=N/[C@@H](CO)C(=O)O)OC1.
What is the InChIKey of (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoic acid?
The InChIKey is WOGDPBSDAUXQND-RBSUDNFPSA-N. The full InChI is InChI=1S/C11H19NO5/c1-11(2)6-16-9(17-7-11)3-4-12-8(5-13)10(14)15/h4,8-9,13H,3,5-7H2,1-2H3,(H,14,15)/b12-4+/t8-/m0/s1.
What are the key properties of (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoic acid?
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoic acid has a molecular weight of 245.27 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylideneamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 24796653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).