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

C21H36N2O6S — CID 129026034

IUPACpropan-2-yl 4-[4-(diethylamino)-2-methyl-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-2,4-dioxobutanoate
SMILESCCC(C)C(=O)NC(C(=O)N(CC)CC)C(C)(C)SC(=O)CC(=O)C(=O)OC(C)C
InChIInChI=1S/C21H36N2O6S/c1-9-14(6)18(26)22-17(19(27)23(10-2)11-3)21(7,8)30-16(25)12-15(24)20(28)29-13(4)5/h13-14,17H,9-12H2,1-8H3,(H,22,26)
InChIKeyNORROXVMACELMV-UHFFFAOYSA-N
MW444.59 g/mol
LogP2.33
Rot. Bonds12

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

propan-2-yl 4-[4-(diethylamino)-2-methyl-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-2,4-dioxobutanoate (PubChem CID 129026034) has the molecular formula C21H36N2O6S and a molecular weight of 444.59 g/mol. Its IUPAC name is propan-2-yl 4-[4-(diethylamino)-2-methyl-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-2,4-dioxobutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-(diethylamino)-2-methyl-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-2,4-dioxobutanoate
PubChem CID129026034
Molecular FormulaC21H36N2O6S
Molecular Weight444.59 g/mol
Exact Mass444.23
IUPAC Namepropan-2-yl 4-[4-(diethylamino)-2-methyl-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-2,4-dioxobutanoate
SMILESCCC(C)C(=O)NC(C(=O)N(CC)CC)C(C)(C)SC(=O)CC(=O)C(=O)OC(C)C
InChIInChI=1S/C21H36N2O6S/c1-9-14(6)18(26)22-17(19(27)23(10-2)11-3)21(7,8)30-16(25)12-15(24)20(28)29-13(4)5/h13-14,17H,9-12H2,1-8H3,(H,22,26)
InChIKeyNORROXVMACELMV-UHFFFAOYSA-N
XLogP2.33
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.59
LogP ≤ 52.33
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'}

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Launch Full Analysis

Related Compounds

ethyl 3-(3-ethoxy-3-oxopropanoyl)sulfanyl-3-methyl-2-(2-methylbutanoylamino)butanoate
CID 129026159
propan-2-yl 4-[3-ethoxy-2-(2-methylbutanoylamino)-3-oxopropyl]sulfanyl-2,4-dioxobutanoate
CID 129026438
ethyl 3-(4-methoxy-3,4-dioxobutanoyl)sulfanyl-3-methyl-2-(2-methylpropanoylamino)butanoate;molecular hydrogen
CID 145289259
(2S)-N,N-diethyl-2-methylbutanamide
CID 158106259
ethyl 4-[4-(diethylamino)-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-3,4-dioxobutanoate
CID 129026043
propan-2-yl 4-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl]sulfanyl-3,4-dioxobutanoate
CID 129026057
propan-2-yl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate
CID 129026244
N,N-diethyl-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]propanamide
CID 112604570
2-[[1-(diethylamino)-1-oxopropan-2-yl]amino]-2-methylbutanoic acid
CID 79789393
methyl 2-methylbutanoate;1,1,1-trifluoroethane
CID 91439197
2-[[1-(diethylamino)-1-oxopropan-2-yl]amino]-2-methylpropanamide
CID 61219994
CID 58122074
CID 58122074

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-(diethylamino)-2-methyl-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-2,4-dioxobutanoate?
The IUPAC name of propan-2-yl 4-[4-(diethylamino)-2-methyl-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-2,4-dioxobutanoate (CID 129026034) is propan-2-yl 4-[4-(diethylamino)-2-methyl-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-2,4-dioxobutanoate.
What is the SMILES notation for propan-2-yl 4-[4-(diethylamino)-2-methyl-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-2,4-dioxobutanoate?
The canonical SMILES for propan-2-yl 4-[4-(diethylamino)-2-methyl-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-2,4-dioxobutanoate is CCC(C)C(=O)NC(C(=O)N(CC)CC)C(C)(C)SC(=O)CC(=O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-[4-(diethylamino)-2-methyl-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-2,4-dioxobutanoate?
The InChIKey is NORROXVMACELMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O6S/c1-9-14(6)18(26)22-17(19(27)23(10-2)11-3)21(7,8)30-16(25)12-15(24)20(28)29-13(4)5/h13-14,17H,9-12H2,1-8H3,(H,22,26).
What are the key properties of propan-2-yl 4-[4-(diethylamino)-2-methyl-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-2,4-dioxobutanoate?
propan-2-yl 4-[4-(diethylamino)-2-methyl-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-2,4-dioxobutanoate has a molecular weight of 444.59 g/mol, XLogP of 2.33, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-(diethylamino)-2-methyl-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-2,4-dioxobutanoate is sourced from PubChem (CID 129026034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).