propan-2-yl 4-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl]sulfanyl-3,4-dioxobutanoate

C17H28N2O6S — CID 129026057

IUPACpropan-2-yl 4-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl]sulfanyl-3,4-dioxobutanoate
SMILESCCC(=O)NC(CSC(=O)C(=O)CC(=O)OC(C)C)C(=O)N(CC)CC
InChIInChI=1S/C17H28N2O6S/c1-6-14(21)18-12(16(23)19(7-2)8-3)10-26-17(24)13(20)9-15(22)25-11(4)5/h11-12H,6-10H2,1-5H3,(H,18,21)
InChIKeyWEUNCDQHJZBETO-UHFFFAOYSA-N
MW388.49 g/mol
LogP0.92
Rot. Bonds11

About propan-2-yl 4-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl]sulfanyl-3,4-dioxobutanoate

propan-2-yl 4-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl]sulfanyl-3,4-dioxobutanoate (PubChem CID 129026057) has the molecular formula C17H28N2O6S and a molecular weight of 388.49 g/mol. Its IUPAC name is propan-2-yl 4-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl]sulfanyl-3,4-dioxobutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl]sulfanyl-3,4-dioxobutanoate
PubChem CID129026057
Molecular FormulaC17H28N2O6S
Molecular Weight388.49 g/mol
Exact Mass388.17
IUPAC Namepropan-2-yl 4-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl]sulfanyl-3,4-dioxobutanoate
SMILESCCC(=O)NC(CSC(=O)C(=O)CC(=O)OC(C)C)C(=O)N(CC)CC
InChIInChI=1S/C17H28N2O6S/c1-6-14(21)18-12(16(23)19(7-2)8-3)10-26-17(24)13(20)9-15(22)25-11(4)5/h11-12H,6-10H2,1-5H3,(H,18,21)
InChIKeyWEUNCDQHJZBETO-UHFFFAOYSA-N
XLogP0.92
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 50.92
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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Related Compounds

1-S-[3-(diethylamino)-3-hydroxy-2-(propanoylamino)propyl] 4-S-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl] butanebis(thioate)
CID 123228828
ethyl 4-[3-ethoxy-2-(2-methylpropanoylamino)-3-oxopropyl]sulfanyl-3,4-dioxobutanoate
CID 145289262
ethyl 4-[4-(diethylamino)-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-3,4-dioxobutanoate
CID 129026043
propan-2-yl 4-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3,4-dioxobutanoate
CID 129026470
2-amino-N,N-diethylpropanamide;methyl 2-aminopropanoate
CID 87889467
propan-2-yl 4-[4-(diethylamino)-2-methyl-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-2,4-dioxobutanoate
CID 129026034
ethyl 3-(3-oxo-3-propan-2-yloxypropanoyl)sulfanyl-2-(propanoylamino)butanoate
CID 129026154
dibutan-2-yl 2-oxobutanedioate
CID 90921286
propan-2-yl N-[1-[2-(propanoylamino)propylsulfanyl]ethyl]carbamate
CID 175618802
(2S)-N,N-diethyl-2-methylbutanamide
CID 158106259
propan-2-one;propan-2-yl propanoate
CID 161266557
propan-2-yl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate
CID 129026244

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl]sulfanyl-3,4-dioxobutanoate?
The IUPAC name of propan-2-yl 4-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl]sulfanyl-3,4-dioxobutanoate (CID 129026057) is propan-2-yl 4-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl]sulfanyl-3,4-dioxobutanoate.
What is the SMILES notation for propan-2-yl 4-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl]sulfanyl-3,4-dioxobutanoate?
The canonical SMILES for propan-2-yl 4-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl]sulfanyl-3,4-dioxobutanoate is CCC(=O)NC(CSC(=O)C(=O)CC(=O)OC(C)C)C(=O)N(CC)CC.
What is the InChIKey of propan-2-yl 4-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl]sulfanyl-3,4-dioxobutanoate?
The InChIKey is WEUNCDQHJZBETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O6S/c1-6-14(21)18-12(16(23)19(7-2)8-3)10-26-17(24)13(20)9-15(22)25-11(4)5/h11-12H,6-10H2,1-5H3,(H,18,21).
What are the key properties of propan-2-yl 4-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl]sulfanyl-3,4-dioxobutanoate?
propan-2-yl 4-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl]sulfanyl-3,4-dioxobutanoate has a molecular weight of 388.49 g/mol, XLogP of 0.92, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl]sulfanyl-3,4-dioxobutanoate is sourced from PubChem (CID 129026057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).