ethyl 3-(4-methoxy-3,4-dioxobutanoyl)sulfanyl-3-methyl-2-(2-methylpropanoylamino)butanoate;molecular hydrogen

C16H27NO7S — CID 145289259

IUPACethyl 3-(4-methoxy-3,4-dioxobutanoyl)sulfanyl-3-methyl-2-(2-methylpropanoylamino)butanoate;molecular hydrogen
SMILESCCOC(=O)C(NC(=O)C(C)C)C(C)(C)SC(=O)CC(=O)C(=O)OC.[H][H]
InChIInChI=1S/C16H25NO7S.H2/c1-7-24-15(22)12(17-13(20)9(2)3)16(4,5)25-11(19)8-10(18)14(21)23-6;/h9,12H,7-8H2,1-6H3,(H,17,20);1H
InChIKeyWMKRXTMHWPEABQ-UHFFFAOYSA-N
MW377.46 g/mol
LogP1.11
Rot. Bonds9

About ethyl 3-(4-methoxy-3,4-dioxobutanoyl)sulfanyl-3-methyl-2-(2-methylpropanoylamino)butanoate;molecular hydrogen

ethyl 3-(4-methoxy-3,4-dioxobutanoyl)sulfanyl-3-methyl-2-(2-methylpropanoylamino)butanoate;molecular hydrogen (PubChem CID 145289259) has the molecular formula C16H27NO7S and a molecular weight of 377.46 g/mol. Its IUPAC name is ethyl 3-(4-methoxy-3,4-dioxobutanoyl)sulfanyl-3-methyl-2-(2-methylpropanoylamino)butanoate;molecular hydrogen.

Molecular Properties

Compound Nameethyl 3-(4-methoxy-3,4-dioxobutanoyl)sulfanyl-3-methyl-2-(2-methylpropanoylamino)butanoate;molecular hydrogen
PubChem CID145289259
Molecular FormulaC16H27NO7S
Molecular Weight377.46 g/mol
Exact Mass377.15
IUPAC Nameethyl 3-(4-methoxy-3,4-dioxobutanoyl)sulfanyl-3-methyl-2-(2-methylpropanoylamino)butanoate;molecular hydrogen
SMILESCCOC(=O)C(NC(=O)C(C)C)C(C)(C)SC(=O)CC(=O)C(=O)OC.[H][H]
InChIInChI=1S/C16H25NO7S.H2/c1-7-24-15(22)12(17-13(20)9(2)3)16(4,5)25-11(19)8-10(18)14(21)23-6;/h9,12H,7-8H2,1-6H3,(H,17,20);1H
InChIKeyWMKRXTMHWPEABQ-UHFFFAOYSA-N
XLogP1.11
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 51.11
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'}

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Related Compounds

ethyl 3-(3-ethoxy-3-oxopropanoyl)sulfanyl-3-methyl-2-(2-methylbutanoylamino)butanoate
CID 129026159
methyl (2R)-3-[4-[(3R)-4-methoxy-2-methyl-4-oxo-3-(propanoylamino)butan-2-yl]sulfanyl-4-oxobutanoyl]sulfanyl-3-methyl-2-(propylamino)butanoate
CID 134569860
ethyl (2S)-2-acetamido-3-(acetyloxymethoxycarbonylsulfanyl)-3-methylbutanoate
CID 142436134
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
diethyl (2S)-2-(2-methylpropanoylamino)butanedioate
CID 59038083
(2R)-2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927781
ethyl 2-[(2-amino-2-methylbutanoyl)amino]propanoate
CID 79805903
ethyl 2-methylpropanoate;2-methylpropanehydrazide
CID 159155209
ethyl 2-[(2-amino-2-methylpropanoyl)amino]propanoate
CID 61498902
ethyl 2-(2-methoxyethylamino)-3,3-dimethylbutanoate
CID 62540120
ethyl 4-[3-ethoxy-2-(2-methylpropanoylamino)-3-oxopropyl]sulfanyl-3,4-dioxobutanoate
CID 145289262

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxy-3,4-dioxobutanoyl)sulfanyl-3-methyl-2-(2-methylpropanoylamino)butanoate;molecular hydrogen?
The IUPAC name of ethyl 3-(4-methoxy-3,4-dioxobutanoyl)sulfanyl-3-methyl-2-(2-methylpropanoylamino)butanoate;molecular hydrogen (CID 145289259) is ethyl 3-(4-methoxy-3,4-dioxobutanoyl)sulfanyl-3-methyl-2-(2-methylpropanoylamino)butanoate;molecular hydrogen.
What is the SMILES notation for ethyl 3-(4-methoxy-3,4-dioxobutanoyl)sulfanyl-3-methyl-2-(2-methylpropanoylamino)butanoate;molecular hydrogen?
The canonical SMILES for ethyl 3-(4-methoxy-3,4-dioxobutanoyl)sulfanyl-3-methyl-2-(2-methylpropanoylamino)butanoate;molecular hydrogen is CCOC(=O)C(NC(=O)C(C)C)C(C)(C)SC(=O)CC(=O)C(=O)OC.[H][H].
What is the InChIKey of ethyl 3-(4-methoxy-3,4-dioxobutanoyl)sulfanyl-3-methyl-2-(2-methylpropanoylamino)butanoate;molecular hydrogen?
The InChIKey is WMKRXTMHWPEABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO7S.H2/c1-7-24-15(22)12(17-13(20)9(2)3)16(4,5)25-11(19)8-10(18)14(21)23-6;/h9,12H,7-8H2,1-6H3,(H,17,20);1H.
What are the key properties of ethyl 3-(4-methoxy-3,4-dioxobutanoyl)sulfanyl-3-methyl-2-(2-methylpropanoylamino)butanoate;molecular hydrogen?
ethyl 3-(4-methoxy-3,4-dioxobutanoyl)sulfanyl-3-methyl-2-(2-methylpropanoylamino)butanoate;molecular hydrogen has a molecular weight of 377.46 g/mol, XLogP of 1.11, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxy-3,4-dioxobutanoyl)sulfanyl-3-methyl-2-(2-methylpropanoylamino)butanoate;molecular hydrogen is sourced from PubChem (CID 145289259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).