4-[[3-(2-ethoxyethylamino)-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid

C12H22N2O5 — CID 159283662

IUPAC4-[[3-(2-ethoxyethylamino)-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid
SMILESCCOCCNC(=O)CCNC(=O)CC(C)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-3-19-7-6-14-10(15)4-5-13-11(16)8-9(2)12(17)18/h9H,3-8H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyQYHODBAYOLNLCB-UHFFFAOYSA-N
MW274.32 g/mol
LogP-0.24
Rot. Bonds10

About 4-[[3-(2-ethoxyethylamino)-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid

4-[[3-(2-ethoxyethylamino)-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid (PubChem CID 159283662) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-[[3-(2-ethoxyethylamino)-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-(2-ethoxyethylamino)-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid
PubChem CID159283662
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name4-[[3-(2-ethoxyethylamino)-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid
SMILESCCOCCNC(=O)CCNC(=O)CC(C)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-3-19-7-6-14-10(15)4-5-13-11(16)8-9(2)12(17)18/h9H,3-8H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyQYHODBAYOLNLCB-UHFFFAOYSA-N
XLogP-0.24
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-0.24
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

N-(2-ethoxyethyl)-3-methylbutanamide
CID 58439580
3-[[2-(2-ethoxyethoxy)acetyl]amino]-N-[2-(3-methyl-2-oxobutoxy)ethyl]propanamide
CID 170223089
N-(2-ethoxyethyl)-4-(propan-2-ylamino)butanamide
CID 60850792
N-[2-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methylbutanamide
CID 129177572
22-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 175629843
5-[2-(2-ethoxyethoxy)ethylamino]-2-(nonanoylamino)-5-oxopentanoic acid
CID 170413527
3-(2-ethoxyethylamino)-2-methylpropanoic acid;hydrochloride
CID 47003074
3-(aminomethyl)-N-(2-ethoxyethyl)pentanamide
CID 81071498
18-[[6-(2-ethoxyethylamino)-6-oxohexyl]amino]-18-oxooctadecanoic acid
CID 176877409
3-(2-ethoxyethoxy)-N-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]propanamide
CID 169159624
(2S)-4-amino-2-(2-ethoxyethylcarbamoylamino)-4-oxobutanoic acid
CID 63716980
3-[3-(2-ethoxyethoxy)propanoylamino]-N-[2-(2-oxobutoxy)ethyl]propanamide
CID 170139012

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-ethoxyethylamino)-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[[3-(2-ethoxyethylamino)-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid (CID 159283662) is 4-[[3-(2-ethoxyethylamino)-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-(2-ethoxyethylamino)-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-(2-ethoxyethylamino)-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid is CCOCCNC(=O)CCNC(=O)CC(C)C(=O)O.
What is the InChIKey of 4-[[3-(2-ethoxyethylamino)-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid?
The InChIKey is QYHODBAYOLNLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-3-19-7-6-14-10(15)4-5-13-11(16)8-9(2)12(17)18/h9H,3-8H2,1-2H3,(H,13,16)(H,14,15)(H,17,18).
What are the key properties of 4-[[3-(2-ethoxyethylamino)-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid?
4-[[3-(2-ethoxyethylamino)-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid has a molecular weight of 274.32 g/mol, XLogP of -0.24, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-ethoxyethylamino)-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 159283662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).