ethyl 3-(3-ethoxy-3-oxopropanoyl)sulfanyl-3-methyl-2-(2-methylbutanoylamino)butanoate

C17H29NO6S — CID 129026159

IUPACethyl 3-(3-ethoxy-3-oxopropanoyl)sulfanyl-3-methyl-2-(2-methylbutanoylamino)butanoate
SMILESCCOC(=O)CC(=O)SC(C)(C)C(NC(=O)C(C)CC)C(=O)OCC
InChIInChI=1S/C17H29NO6S/c1-7-11(4)15(21)18-14(16(22)24-9-3)17(5,6)25-13(20)10-12(19)23-8-2/h11,14H,7-10H2,1-6H3,(H,18,21)
InChIKeyFELFOCSHFUKTRZ-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.07
Rot. Bonds10

About ethyl 3-(3-ethoxy-3-oxopropanoyl)sulfanyl-3-methyl-2-(2-methylbutanoylamino)butanoate

ethyl 3-(3-ethoxy-3-oxopropanoyl)sulfanyl-3-methyl-2-(2-methylbutanoylamino)butanoate (PubChem CID 129026159) has the molecular formula C17H29NO6S and a molecular weight of 375.49 g/mol. Its IUPAC name is ethyl 3-(3-ethoxy-3-oxopropanoyl)sulfanyl-3-methyl-2-(2-methylbutanoylamino)butanoate.

Molecular Properties

Compound Nameethyl 3-(3-ethoxy-3-oxopropanoyl)sulfanyl-3-methyl-2-(2-methylbutanoylamino)butanoate
PubChem CID129026159
Molecular FormulaC17H29NO6S
Molecular Weight375.49 g/mol
Exact Mass375.17
IUPAC Nameethyl 3-(3-ethoxy-3-oxopropanoyl)sulfanyl-3-methyl-2-(2-methylbutanoylamino)butanoate
SMILESCCOC(=O)CC(=O)SC(C)(C)C(NC(=O)C(C)CC)C(=O)OCC
InChIInChI=1S/C17H29NO6S/c1-7-11(4)15(21)18-14(16(22)24-9-3)17(5,6)25-13(20)10-12(19)23-8-2/h11,14H,7-10H2,1-6H3,(H,18,21)
InChIKeyFELFOCSHFUKTRZ-UHFFFAOYSA-N
XLogP2.07
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-(3-ethoxy-3-oxopropanoyl)sulfanyl-3-methyl-2-(2-methylbutanoylamino)butanoate with MolForge

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Related Compounds

ethyl 3-(4-methoxy-3,4-dioxobutanoyl)sulfanyl-3-methyl-2-(2-methylpropanoylamino)butanoate;molecular hydrogen
CID 145289259
ethyl (4S)-4-methyl-3-oxohexanoate
CID 58970620
ethyl (2S)-2-acetamido-3-(acetyloxymethoxycarbonylsulfanyl)-3-methylbutanoate
CID 142436134
diethyl propanedioate;3-methylpentane
CID 174912983
ethane;ethyl 2-methylbutanoate
CID 144747106
propan-2-yl 4-[3-ethoxy-2-(2-methylbutanoylamino)-3-oxopropyl]sulfanyl-2,4-dioxobutanoate
CID 129026438
diethyl (2S)-2-(2-methylpropanoylamino)butanedioate
CID 59038083
butane;diethyl propanedioate
CID 87110467
ethyl 2-[[(2R)-2-[1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3,3-dimethylbutanoate
CID 142008467
butyl 2-(ethoxycarbonylamino)-3,3-dimethylbutanoate
CID 91713763
ethyl 4-[4-(diethylamino)-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-3,4-dioxobutanoate
CID 129026043
ethyl heptanoate;ethyl 2-methylbutanoate
CID 155167071

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-ethoxy-3-oxopropanoyl)sulfanyl-3-methyl-2-(2-methylbutanoylamino)butanoate?
The IUPAC name of ethyl 3-(3-ethoxy-3-oxopropanoyl)sulfanyl-3-methyl-2-(2-methylbutanoylamino)butanoate (CID 129026159) is ethyl 3-(3-ethoxy-3-oxopropanoyl)sulfanyl-3-methyl-2-(2-methylbutanoylamino)butanoate.
What is the SMILES notation for ethyl 3-(3-ethoxy-3-oxopropanoyl)sulfanyl-3-methyl-2-(2-methylbutanoylamino)butanoate?
The canonical SMILES for ethyl 3-(3-ethoxy-3-oxopropanoyl)sulfanyl-3-methyl-2-(2-methylbutanoylamino)butanoate is CCOC(=O)CC(=O)SC(C)(C)C(NC(=O)C(C)CC)C(=O)OCC.
What is the InChIKey of ethyl 3-(3-ethoxy-3-oxopropanoyl)sulfanyl-3-methyl-2-(2-methylbutanoylamino)butanoate?
The InChIKey is FELFOCSHFUKTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO6S/c1-7-11(4)15(21)18-14(16(22)24-9-3)17(5,6)25-13(20)10-12(19)23-8-2/h11,14H,7-10H2,1-6H3,(H,18,21).
What are the key properties of ethyl 3-(3-ethoxy-3-oxopropanoyl)sulfanyl-3-methyl-2-(2-methylbutanoylamino)butanoate?
ethyl 3-(3-ethoxy-3-oxopropanoyl)sulfanyl-3-methyl-2-(2-methylbutanoylamino)butanoate has a molecular weight of 375.49 g/mol, XLogP of 2.07, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-ethoxy-3-oxopropanoyl)sulfanyl-3-methyl-2-(2-methylbutanoylamino)butanoate is sourced from PubChem (CID 129026159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).