3-amino-2-(methyliminomethyl)-4-(oxan-4-yl)but-2-enoic acid

C11H18N2O3 — CID 147141852

IUPAC3-amino-2-(methyliminomethyl)-4-(oxan-4-yl)but-2-enoic acid
SMILESC/N=C/C(C(=O)O)=C(N)CC1CCOCC1
InChIInChI=1S/C11H18N2O3/c1-13-7-9(11(14)15)10(12)6-8-2-4-16-5-3-8/h7-8H,2-6,12H2,1H3,(H,14,15)/b10-9?,13-7+
InChIKeyDZZSDSVXXWGAJT-FHAVEDARSA-N
MW226.28 g/mol
LogP0.80
Rot. Bonds4

About 3-amino-2-(methyliminomethyl)-4-(oxan-4-yl)but-2-enoic acid

3-amino-2-(methyliminomethyl)-4-(oxan-4-yl)but-2-enoic acid (PubChem CID 147141852) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-amino-2-(methyliminomethyl)-4-(oxan-4-yl)but-2-enoic acid.

Molecular Properties

Compound Name3-amino-2-(methyliminomethyl)-4-(oxan-4-yl)but-2-enoic acid
PubChem CID147141852
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name3-amino-2-(methyliminomethyl)-4-(oxan-4-yl)but-2-enoic acid
SMILESC/N=C/C(C(=O)O)=C(N)CC1CCOCC1
InChIInChI=1S/C11H18N2O3/c1-13-7-9(11(14)15)10(12)6-8-2-4-16-5-3-8/h7-8H,2-6,12H2,1H3,(H,14,15)/b10-9?,13-7+
InChIKeyDZZSDSVXXWGAJT-FHAVEDARSA-N
XLogP0.80
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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4-amino-3-methyl-1-(oxan-4-yl)butan-2-one
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methyl 2-(oxan-4-ylmethylamino)propanoate
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oxan-4-ylmethyl carbamate
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1-(oxan-4-yl)-3-(oxolan-3-yl)propan-2-one
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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(methyliminomethyl)-4-(oxan-4-yl)but-2-enoic acid?
The IUPAC name of 3-amino-2-(methyliminomethyl)-4-(oxan-4-yl)but-2-enoic acid (CID 147141852) is 3-amino-2-(methyliminomethyl)-4-(oxan-4-yl)but-2-enoic acid.
What is the SMILES notation for 3-amino-2-(methyliminomethyl)-4-(oxan-4-yl)but-2-enoic acid?
The canonical SMILES for 3-amino-2-(methyliminomethyl)-4-(oxan-4-yl)but-2-enoic acid is C/N=C/C(C(=O)O)=C(N)CC1CCOCC1.
What is the InChIKey of 3-amino-2-(methyliminomethyl)-4-(oxan-4-yl)but-2-enoic acid?
The InChIKey is DZZSDSVXXWGAJT-FHAVEDARSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-13-7-9(11(14)15)10(12)6-8-2-4-16-5-3-8/h7-8H,2-6,12H2,1H3,(H,14,15)/b10-9?,13-7+.
What are the key properties of 3-amino-2-(methyliminomethyl)-4-(oxan-4-yl)but-2-enoic acid?
3-amino-2-(methyliminomethyl)-4-(oxan-4-yl)but-2-enoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(methyliminomethyl)-4-(oxan-4-yl)but-2-enoic acid is sourced from PubChem (CID 147141852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).