2,2-diethyl-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid

C11H19NO5 — CID 54867747

IUPAC2,2-diethyl-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NCC(=O)OC)C(=O)O
InChIInChI=1S/C11H19NO5/c1-4-11(5-2,10(15)16)6-8(13)12-7-9(14)17-3/h4-7H2,1-3H3,(H,12,13)(H,15,16)
InChIKeyQMZIWBQLUIGAJG-UHFFFAOYSA-N
MW245.27 g/mol
LogP0.56
Rot. Bonds7

About 2,2-diethyl-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid

2,2-diethyl-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid (PubChem CID 54867747) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is 2,2-diethyl-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
PubChem CID54867747
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name2,2-diethyl-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NCC(=O)OC)C(=O)O
InChIInChI=1S/C11H19NO5/c1-4-11(5-2,10(15)16)6-8(13)12-7-9(14)17-3/h4-7H2,1-3H3,(H,12,13)(H,15,16)
InChIKeyQMZIWBQLUIGAJG-UHFFFAOYSA-N
XLogP0.56
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoic acid
CID 101050678
(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoic acid
CID 44316726
N-succinyl-isoleucine
CID 40642335
2-Methyl-4-oxo-2-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid
CID 63826599
2,2-Diethyl-4-oxo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid
CID 63828722
4-[2-(2,2-Difluoroethoxy)ethylamino]-2,2-diethyl-4-oxobutanoic acid
CID 113774150
4-[2-(2,2-Difluoroethoxy)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 114127106
4-[(1-Methoxy-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutanoic acid
CID 3969766
methyl 4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoate
CID 54040646
(2S)-2-[(4-methoxy-2-methyl-4-oxobutanoyl)amino]-4-methylpentanoic acid
CID 54250369
4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 61142924
Suc-Ile-Ile-OMe
CID 88774221

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid (CID 54867747) is 2,2-diethyl-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid is CCC(CC)(CC(=O)NCC(=O)OC)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid?
The InChIKey is QMZIWBQLUIGAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5/c1-4-11(5-2,10(15)16)6-8(13)12-7-9(14)17-3/h4-7H2,1-3H3,(H,12,13)(H,15,16).
What are the key properties of 2,2-diethyl-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid?
2,2-diethyl-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid has a molecular weight of 245.27 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 54867747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).