3-[(3-ethoxy-3-oxopropanoyl)-methylamino]-2-ethylbutanoic acid

C12H21NO5 — CID 155046805

IUPAC3-[(3-ethoxy-3-oxopropanoyl)-methylamino]-2-ethylbutanoic acid
SMILESCCOC(=O)CC(=O)N(C)C(C)C(CC)C(=O)O
InChIInChI=1S/C12H21NO5/c1-5-9(12(16)17)8(3)13(4)10(14)7-11(15)18-6-2/h8-9H,5-7H2,1-4H3,(H,16,17)
InChIKeyHOTAUTBDTQPZLP-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.90
Rot. Bonds7

About 3-[(3-ethoxy-3-oxopropanoyl)-methylamino]-2-ethylbutanoic acid

3-[(3-ethoxy-3-oxopropanoyl)-methylamino]-2-ethylbutanoic acid (PubChem CID 155046805) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-[(3-ethoxy-3-oxopropanoyl)-methylamino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name3-[(3-ethoxy-3-oxopropanoyl)-methylamino]-2-ethylbutanoic acid
PubChem CID155046805
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name3-[(3-ethoxy-3-oxopropanoyl)-methylamino]-2-ethylbutanoic acid
SMILESCCOC(=O)CC(=O)N(C)C(C)C(CC)C(=O)O
InChIInChI=1S/C12H21NO5/c1-5-9(12(16)17)8(3)13(4)10(14)7-11(15)18-6-2/h8-9H,5-7H2,1-4H3,(H,16,17)
InChIKeyHOTAUTBDTQPZLP-UHFFFAOYSA-N
XLogP0.90
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-ethyl-3-methylpentanedioate
CID 13403909
diethyl propanedioate;3-methylpentane
CID 174912983
ethyl 3-[hydroxy(methyl)amino]-3-oxopropanoate
CID 10057807
ethyl 2-[[methyl(propan-2-yl)carbamoyl]amino]acetate
CID 43445755
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
ethyl (4S)-4-methyl-3-oxohexanoate
CID 58970620
3-[ethoxycarbonyl(methyl)amino]-2-methylbutanoic acid
CID 175073944
(2S,3S)-2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid
CID 154682418
diethyl propanedioate;ethane
CID 123991095
diethyl propanedioate;titanium
CID 174779178
ethyl 3-amino-2-ethylbutanoate
CID 123616344
ethyl 3-(dimethylamino)butanoate
CID 3020377

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxy-3-oxopropanoyl)-methylamino]-2-ethylbutanoic acid?
The IUPAC name of 3-[(3-ethoxy-3-oxopropanoyl)-methylamino]-2-ethylbutanoic acid (CID 155046805) is 3-[(3-ethoxy-3-oxopropanoyl)-methylamino]-2-ethylbutanoic acid.
What is the SMILES notation for 3-[(3-ethoxy-3-oxopropanoyl)-methylamino]-2-ethylbutanoic acid?
The canonical SMILES for 3-[(3-ethoxy-3-oxopropanoyl)-methylamino]-2-ethylbutanoic acid is CCOC(=O)CC(=O)N(C)C(C)C(CC)C(=O)O.
What is the InChIKey of 3-[(3-ethoxy-3-oxopropanoyl)-methylamino]-2-ethylbutanoic acid?
The InChIKey is HOTAUTBDTQPZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-5-9(12(16)17)8(3)13(4)10(14)7-11(15)18-6-2/h8-9H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 3-[(3-ethoxy-3-oxopropanoyl)-methylamino]-2-ethylbutanoic acid?
3-[(3-ethoxy-3-oxopropanoyl)-methylamino]-2-ethylbutanoic acid has a molecular weight of 259.30 g/mol, XLogP of 0.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxy-3-oxopropanoyl)-methylamino]-2-ethylbutanoic acid is sourced from PubChem (CID 155046805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).