propan-2-yl 4-[3-ethoxy-2-(2-methylbutanoylamino)-3-oxopropyl]sulfanyl-2,4-dioxobutanoate

C17H27NO7S — CID 129026438

IUPACpropan-2-yl 4-[3-ethoxy-2-(2-methylbutanoylamino)-3-oxopropyl]sulfanyl-2,4-dioxobutanoate
SMILESCCOC(=O)C(CSC(=O)CC(=O)C(=O)OC(C)C)NC(=O)C(C)CC
InChIInChI=1S/C17H27NO7S/c1-6-11(5)15(21)18-12(16(22)24-7-2)9-26-14(20)8-13(19)17(23)25-10(3)4/h10-12H,6-9H2,1-5H3,(H,18,21)
InChIKeyHRODGMGCMBKMBN-UHFFFAOYSA-N
MW389.47 g/mol
LogP1.25
Rot. Bonds11

About propan-2-yl 4-[3-ethoxy-2-(2-methylbutanoylamino)-3-oxopropyl]sulfanyl-2,4-dioxobutanoate

propan-2-yl 4-[3-ethoxy-2-(2-methylbutanoylamino)-3-oxopropyl]sulfanyl-2,4-dioxobutanoate (PubChem CID 129026438) has the molecular formula C17H27NO7S and a molecular weight of 389.47 g/mol. Its IUPAC name is propan-2-yl 4-[3-ethoxy-2-(2-methylbutanoylamino)-3-oxopropyl]sulfanyl-2,4-dioxobutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-ethoxy-2-(2-methylbutanoylamino)-3-oxopropyl]sulfanyl-2,4-dioxobutanoate
PubChem CID129026438
Molecular FormulaC17H27NO7S
Molecular Weight389.47 g/mol
Exact Mass389.15
IUPAC Namepropan-2-yl 4-[3-ethoxy-2-(2-methylbutanoylamino)-3-oxopropyl]sulfanyl-2,4-dioxobutanoate
SMILESCCOC(=O)C(CSC(=O)CC(=O)C(=O)OC(C)C)NC(=O)C(C)CC
InChIInChI=1S/C17H27NO7S/c1-6-11(5)15(21)18-12(16(22)24-7-2)9-26-14(20)8-13(19)17(23)25-10(3)4/h10-12H,6-9H2,1-5H3,(H,18,21)
InChIKeyHRODGMGCMBKMBN-UHFFFAOYSA-N
XLogP1.25
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 51.25
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 (2R)-2-acetamido-3-propanoylsulfanylpropanoate
CID 57061371
ethyl 4-[3-ethoxy-2-(2-methylpropanoylamino)-3-oxopropyl]sulfanyl-3,4-dioxobutanoate
CID 145289262
ethyl 2-acetamido-3-acetylsulfanylpropanoate
CID 10263396
propan-2-yl 4-[4-(diethylamino)-2-methyl-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-2,4-dioxobutanoate
CID 129026034
propan-2-yl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate
CID 129026244
ethyl (2S)-3-hydroxy-2-(2-methylpropanoylamino)propanoate
CID 59016112
ethyl (2R)-2-acetamido-3-[(2S)-2-amino-3-methylbutanoyl]sulfanylpropanoate;hydrochloride
CID 131734148
ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate
CID 172748078
(1-ethoxy-1-oxopropan-2-yl)carbamic acid
CID 58928687
ethyl 2-(carbamothioylamino)propanoate
CID 61498979
ethane;ethyl 2-methylbutanoate
CID 144747106
ethyl (2R)-3-acetylsulfanyl-2-[(2-nitroacetyl)amino]propanoate
CID 150435965

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3-ethoxy-2-(2-methylbutanoylamino)-3-oxopropyl]sulfanyl-2,4-dioxobutanoate?
The IUPAC name of propan-2-yl 4-[3-ethoxy-2-(2-methylbutanoylamino)-3-oxopropyl]sulfanyl-2,4-dioxobutanoate (CID 129026438) is propan-2-yl 4-[3-ethoxy-2-(2-methylbutanoylamino)-3-oxopropyl]sulfanyl-2,4-dioxobutanoate.
What is the SMILES notation for propan-2-yl 4-[3-ethoxy-2-(2-methylbutanoylamino)-3-oxopropyl]sulfanyl-2,4-dioxobutanoate?
The canonical SMILES for propan-2-yl 4-[3-ethoxy-2-(2-methylbutanoylamino)-3-oxopropyl]sulfanyl-2,4-dioxobutanoate is CCOC(=O)C(CSC(=O)CC(=O)C(=O)OC(C)C)NC(=O)C(C)CC.
What is the InChIKey of propan-2-yl 4-[3-ethoxy-2-(2-methylbutanoylamino)-3-oxopropyl]sulfanyl-2,4-dioxobutanoate?
The InChIKey is HRODGMGCMBKMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO7S/c1-6-11(5)15(21)18-12(16(22)24-7-2)9-26-14(20)8-13(19)17(23)25-10(3)4/h10-12H,6-9H2,1-5H3,(H,18,21).
What are the key properties of propan-2-yl 4-[3-ethoxy-2-(2-methylbutanoylamino)-3-oxopropyl]sulfanyl-2,4-dioxobutanoate?
propan-2-yl 4-[3-ethoxy-2-(2-methylbutanoylamino)-3-oxopropyl]sulfanyl-2,4-dioxobutanoate has a molecular weight of 389.47 g/mol, XLogP of 1.25, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-ethoxy-2-(2-methylbutanoylamino)-3-oxopropyl]sulfanyl-2,4-dioxobutanoate is sourced from PubChem (CID 129026438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).