3-[methyl-[2-(oxan-4-yl)ethyl]amino]-3-oxopropanoic acid

C11H19NO4 — CID 115163624

IUPAC3-[methyl-[2-(oxan-4-yl)ethyl]amino]-3-oxopropanoic acid
SMILESCN(CCC1CCOCC1)C(=O)CC(=O)O
InChIInChI=1S/C11H19NO4/c1-12(10(13)8-11(14)15)5-2-9-3-6-16-7-4-9/h9H,2-8H2,1H3,(H,14,15)
InChIKeyBEWGYDHNOXZQRM-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.74
Rot. Bonds5

About 3-[methyl-[2-(oxan-4-yl)ethyl]amino]-3-oxopropanoic acid

3-[methyl-[2-(oxan-4-yl)ethyl]amino]-3-oxopropanoic acid (PubChem CID 115163624) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-[methyl-[2-(oxan-4-yl)ethyl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-(oxan-4-yl)ethyl]amino]-3-oxopropanoic acid
PubChem CID115163624
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name3-[methyl-[2-(oxan-4-yl)ethyl]amino]-3-oxopropanoic acid
SMILESCN(CCC1CCOCC1)C(=O)CC(=O)O
InChIInChI=1S/C11H19NO4/c1-12(10(13)8-11(14)15)5-2-9-3-6-16-7-4-9/h9H,2-8H2,1H3,(H,14,15)
InChIKeyBEWGYDHNOXZQRM-UHFFFAOYSA-N
XLogP0.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]-4-oxobutanoic acid
CID 115181196
4-amino-N-methyl-N-[2-(oxan-4-yl)ethyl]butanamide
CID 115155515
4-amino-N-methyl-N-[2-(oxan-4-yl)ethyl]pentanamide
CID 115156830
3-amino-4-[methyl-[2-(oxan-4-yl)ethyl]amino]-4-oxobutanoic acid
CID 115181361
N-(2-hydroxyethyl)-N-methyl-3-(oxan-4-yl)propanamide
CID 84578578
2-amino-3-[methyl-[2-(oxan-4-yl)ethyl]amino]-3-oxopropanoic acid
CID 115179520
3-(hydroxymethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]oxetane-3-carboxamide
CID 115185474
4-amino-3-methoxy-N-methyl-N-[2-(oxan-4-yl)ethyl]butanamide
CID 120593000
2-(4-aminophenyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
CID 119798084
N-methyl-N-[2-(oxan-4-yl)ethyl]piperidine-2-carboxamide
CID 115159827
1-[methyl-[2-(oxan-4-yl)ethyl]amino]propan-2-one
CID 115235227
3-amino-N-methyl-N-[2-(oxan-4-yl)ethyl]cyclopentane-1-carboxamide
CID 119798087

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(oxan-4-yl)ethyl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[methyl-[2-(oxan-4-yl)ethyl]amino]-3-oxopropanoic acid (CID 115163624) is 3-[methyl-[2-(oxan-4-yl)ethyl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[methyl-[2-(oxan-4-yl)ethyl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[methyl-[2-(oxan-4-yl)ethyl]amino]-3-oxopropanoic acid is CN(CCC1CCOCC1)C(=O)CC(=O)O.
What is the InChIKey of 3-[methyl-[2-(oxan-4-yl)ethyl]amino]-3-oxopropanoic acid?
The InChIKey is BEWGYDHNOXZQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-12(10(13)8-11(14)15)5-2-9-3-6-16-7-4-9/h9H,2-8H2,1H3,(H,14,15).
What are the key properties of 3-[methyl-[2-(oxan-4-yl)ethyl]amino]-3-oxopropanoic acid?
3-[methyl-[2-(oxan-4-yl)ethyl]amino]-3-oxopropanoic acid has a molecular weight of 229.28 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(oxan-4-yl)ethyl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 115163624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).