ethyl 4-[3-ethoxy-2-(2-methylpropanoylamino)-3-oxopropyl]sulfanyl-3,4-dioxobutanoate

C15H23NO7S — CID 145289262

IUPACethyl 4-[3-ethoxy-2-(2-methylpropanoylamino)-3-oxopropyl]sulfanyl-3,4-dioxobutanoate
SMILESCCOC(=O)CC(=O)C(=O)SCC(NC(=O)C(C)C)C(=O)OCC
InChIInChI=1S/C15H23NO7S/c1-5-22-12(18)7-11(17)15(21)24-8-10(14(20)23-6-2)16-13(19)9(3)4/h9-10H,5-8H2,1-4H3,(H,16,19)
InChIKeyKXBCROWGTBSWKF-UHFFFAOYSA-N
MW361.42 g/mol
LogP0.47
Rot. Bonds10

About ethyl 4-[3-ethoxy-2-(2-methylpropanoylamino)-3-oxopropyl]sulfanyl-3,4-dioxobutanoate

ethyl 4-[3-ethoxy-2-(2-methylpropanoylamino)-3-oxopropyl]sulfanyl-3,4-dioxobutanoate (PubChem CID 145289262) has the molecular formula C15H23NO7S and a molecular weight of 361.42 g/mol. Its IUPAC name is ethyl 4-[3-ethoxy-2-(2-methylpropanoylamino)-3-oxopropyl]sulfanyl-3,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-ethoxy-2-(2-methylpropanoylamino)-3-oxopropyl]sulfanyl-3,4-dioxobutanoate
PubChem CID145289262
Molecular FormulaC15H23NO7S
Molecular Weight361.42 g/mol
Exact Mass361.12
IUPAC Nameethyl 4-[3-ethoxy-2-(2-methylpropanoylamino)-3-oxopropyl]sulfanyl-3,4-dioxobutanoate
SMILESCCOC(=O)CC(=O)C(=O)SCC(NC(=O)C(C)C)C(=O)OCC
InChIInChI=1S/C15H23NO7S/c1-5-22-12(18)7-11(17)15(21)24-8-10(14(20)23-6-2)16-13(19)9(3)4/h9-10H,5-8H2,1-4H3,(H,16,19)
InChIKeyKXBCROWGTBSWKF-UHFFFAOYSA-N
XLogP0.47
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-ethoxy-2-(2-methylpropanoylamino)-3-oxopropyl]sulfanyl-3,4-dioxobutanoate with MolForge

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Related Compounds

diethyl (2S)-2-(2-methylpropanoylamino)butanedioate
CID 59038083
ethyl (2S)-3-hydroxy-2-(2-methylpropanoylamino)propanoate
CID 59016112
propan-2-yl 4-[3-ethoxy-2-(2-methylbutanoylamino)-3-oxopropyl]sulfanyl-2,4-dioxobutanoate
CID 129026438
ethyl 2-acetamido-3-acetylsulfanylpropanoate
CID 10263396
ethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate
CID 57061371
propan-2-yl (2R)-3-[(2S)-2-amino-3-methylbutanoyl]sulfanyl-2-(2-methylpropanoylamino)propanoate
CID 118527149
ethyl 4-[4-(diethylamino)-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-3,4-dioxobutanoate
CID 129026043
ethyl (2R)-2-acetamido-3-[(2S)-2-amino-3-methylbutanoyl]sulfanylpropanoate;hydrochloride
CID 131734148
(1-ethoxy-1-oxopropan-2-yl)carbamic acid
CID 58928687
propan-2-yl 4-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl]sulfanyl-3,4-dioxobutanoate
CID 129026057
ethyl 2-(carbamothioylamino)propanoate
CID 61498979
ethyl (2R)-3-acetylsulfanyl-2-[(2-nitroacetyl)amino]propanoate
CID 150435965

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-ethoxy-2-(2-methylpropanoylamino)-3-oxopropyl]sulfanyl-3,4-dioxobutanoate?
The IUPAC name of ethyl 4-[3-ethoxy-2-(2-methylpropanoylamino)-3-oxopropyl]sulfanyl-3,4-dioxobutanoate (CID 145289262) is ethyl 4-[3-ethoxy-2-(2-methylpropanoylamino)-3-oxopropyl]sulfanyl-3,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-[3-ethoxy-2-(2-methylpropanoylamino)-3-oxopropyl]sulfanyl-3,4-dioxobutanoate?
The canonical SMILES for ethyl 4-[3-ethoxy-2-(2-methylpropanoylamino)-3-oxopropyl]sulfanyl-3,4-dioxobutanoate is CCOC(=O)CC(=O)C(=O)SCC(NC(=O)C(C)C)C(=O)OCC.
What is the InChIKey of ethyl 4-[3-ethoxy-2-(2-methylpropanoylamino)-3-oxopropyl]sulfanyl-3,4-dioxobutanoate?
The InChIKey is KXBCROWGTBSWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO7S/c1-5-22-12(18)7-11(17)15(21)24-8-10(14(20)23-6-2)16-13(19)9(3)4/h9-10H,5-8H2,1-4H3,(H,16,19).
What are the key properties of ethyl 4-[3-ethoxy-2-(2-methylpropanoylamino)-3-oxopropyl]sulfanyl-3,4-dioxobutanoate?
ethyl 4-[3-ethoxy-2-(2-methylpropanoylamino)-3-oxopropyl]sulfanyl-3,4-dioxobutanoate has a molecular weight of 361.42 g/mol, XLogP of 0.47, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-ethoxy-2-(2-methylpropanoylamino)-3-oxopropyl]sulfanyl-3,4-dioxobutanoate is sourced from PubChem (CID 145289262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).