2,2-diethyl-4-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid

C12H23NO5 — CID 54867533

IUPAC2,2-diethyl-4-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NCCOCCO)C(=O)O
InChIInChI=1S/C12H23NO5/c1-3-12(4-2,11(16)17)9-10(15)13-5-7-18-8-6-14/h14H,3-9H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyBGLLBQIAHAEPBV-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.39
Rot. Bonds10

About 2,2-diethyl-4-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid

2,2-diethyl-4-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid (PubChem CID 54867533) has the molecular formula C12H23NO5 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2,2-diethyl-4-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid
PubChem CID54867533
Molecular FormulaC12H23NO5
Molecular Weight261.32 g/mol
Exact Mass261.16
IUPAC Name2,2-diethyl-4-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NCCOCCO)C(=O)O
InChIInChI=1S/C12H23NO5/c1-3-12(4-2,11(16)17)9-10(15)13-5-7-18-8-6-14/h14H,3-9H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyBGLLBQIAHAEPBV-UHFFFAOYSA-N
XLogP0.39
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-diethyl-4-(2-methoxyethylamino)-4-oxobutanoic acid
CID 43529310
2,2-diethyl-4-oxo-4-(2-propan-2-yloxyethylamino)butanoic acid
CID 104759072
2,2-diethyl-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 54867747
N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 175944386
N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]pentanamide
CID 54534992
2,2-diethyl-4-oxo-4-(pent-4-ynylamino)butanoic acid
CID 103206484
N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-4,4-dimethylpentanamide
CID 131982939
N-[2-(2-hydroxyethoxy)ethyl]-3-methylpentanamide
CID 114875395
2,2-diethyl-4-(3-methylbut-2-enylamino)-4-oxobutanoic acid
CID 103517333
2-[(2-ethoxyethylcarbamoylamino)methyl]-2-ethylbutanoic acid
CID 115430890
N-[2-(2-hydroxyethoxy)ethyl]-3,4,4-trimethylpentanamide
CID 63832411
N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]hexadecanamide
CID 102228656

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid (CID 54867533) is 2,2-diethyl-4-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid is CCC(CC)(CC(=O)NCCOCCO)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid?
The InChIKey is BGLLBQIAHAEPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5/c1-3-12(4-2,11(16)17)9-10(15)13-5-7-18-8-6-14/h14H,3-9H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 2,2-diethyl-4-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid?
2,2-diethyl-4-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid has a molecular weight of 261.32 g/mol, XLogP of 0.39, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[2-(2-hydroxyethoxy)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 54867533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).