ethyl 4-[4-(diethylamino)-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-3,4-dioxobutanoate

C19H32N2O6S — CID 129026043

IUPACethyl 4-[4-(diethylamino)-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-3,4-dioxobutanoate
SMILESCCOC(=O)CC(=O)C(=O)SC(C)C(NC(=O)C(C)CC)C(=O)N(CC)CC
InChIInChI=1S/C19H32N2O6S/c1-7-12(5)17(24)20-16(18(25)21(8-2)9-3)13(6)28-19(26)14(22)11-15(23)27-10-4/h12-13,16H,7-11H2,1-6H3,(H,20,24)
InChIKeyOGQOADINMMNACB-UHFFFAOYSA-N
MW416.54 g/mol
LogP1.56
Rot. Bonds12

About ethyl 4-[4-(diethylamino)-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-3,4-dioxobutanoate

ethyl 4-[4-(diethylamino)-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-3,4-dioxobutanoate (PubChem CID 129026043) has the molecular formula C19H32N2O6S and a molecular weight of 416.54 g/mol. Its IUPAC name is ethyl 4-[4-(diethylamino)-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-3,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(diethylamino)-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-3,4-dioxobutanoate
PubChem CID129026043
Molecular FormulaC19H32N2O6S
Molecular Weight416.54 g/mol
Exact Mass416.20
IUPAC Nameethyl 4-[4-(diethylamino)-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-3,4-dioxobutanoate
SMILESCCOC(=O)CC(=O)C(=O)SC(C)C(NC(=O)C(C)CC)C(=O)N(CC)CC
InChIInChI=1S/C19H32N2O6S/c1-7-12(5)17(24)20-16(18(25)21(8-2)9-3)13(6)28-19(26)14(22)11-15(23)27-10-4/h12-13,16H,7-11H2,1-6H3,(H,20,24)
InChIKeyOGQOADINMMNACB-UHFFFAOYSA-N
XLogP1.56
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-(diethylamino)-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-3,4-dioxobutanoate with MolForge

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Related Compounds

ethyl 4-[3-ethoxy-2-(2-methylpropanoylamino)-3-oxopropyl]sulfanyl-3,4-dioxobutanoate
CID 145289262
ethyl (4S)-4-methyl-3-oxohexanoate
CID 58970620
diethyl propanedioate;3-methylpentane
CID 174912983
(2S)-N,N-diethyl-2-methylbutanamide
CID 158106259
propan-2-yl 4-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl]sulfanyl-3,4-dioxobutanoate
CID 129026057
ethyl (3R)-3-methylpentanoate
CID 7567160
ethyl 3-(3-ethoxy-3-oxopropanoyl)sulfanyl-3-methyl-2-(2-methylbutanoylamino)butanoate
CID 129026159
ethyl 2-[ethyl(2-methylpropanoyl)amino]acetate
CID 61021514
propan-2-yl 4-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3,4-dioxobutanoate
CID 129026470
ethyl 2-[2-acetamidopropanoyl(ethyl)amino]acetate
CID 54900981
propan-2-yl 4-[4-(diethylamino)-2-methyl-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-2,4-dioxobutanoate
CID 129026034
diethyl (2S)-2-(2-methylpropanoylamino)butanedioate
CID 59038083

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(diethylamino)-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-3,4-dioxobutanoate?
The IUPAC name of ethyl 4-[4-(diethylamino)-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-3,4-dioxobutanoate (CID 129026043) is ethyl 4-[4-(diethylamino)-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-3,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-[4-(diethylamino)-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-3,4-dioxobutanoate?
The canonical SMILES for ethyl 4-[4-(diethylamino)-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-3,4-dioxobutanoate is CCOC(=O)CC(=O)C(=O)SC(C)C(NC(=O)C(C)CC)C(=O)N(CC)CC.
What is the InChIKey of ethyl 4-[4-(diethylamino)-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-3,4-dioxobutanoate?
The InChIKey is OGQOADINMMNACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O6S/c1-7-12(5)17(24)20-16(18(25)21(8-2)9-3)13(6)28-19(26)14(22)11-15(23)27-10-4/h12-13,16H,7-11H2,1-6H3,(H,20,24).
What are the key properties of ethyl 4-[4-(diethylamino)-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-3,4-dioxobutanoate?
ethyl 4-[4-(diethylamino)-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-3,4-dioxobutanoate has a molecular weight of 416.54 g/mol, XLogP of 1.56, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(diethylamino)-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-3,4-dioxobutanoate is sourced from PubChem (CID 129026043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).