methyl 3-[4-(3-methoxy-3-oxopropyl)sulfanyl-4-oxobutanoyl]sulfanylpropanoate;propanamide

C18H32N2O8S2 — CID 144941805

IUPACmethyl 3-[4-(3-methoxy-3-oxopropyl)sulfanyl-4-oxobutanoyl]sulfanylpropanoate;propanamide
SMILESCCC(N)=O.CCC(N)=O.COC(=O)CCSC(=O)CCC(=O)SCCC(=O)OC
InChIInChI=1S/C12H18O6S2.2C3H7NO/c1-17-9(13)5-7-19-11(15)3-4-12(16)20-8-6-10(14)18-2;2*1-2-3(4)5/h3-8H2,1-2H3;2*2H2,1H3,(H2,4,5)
InChIKeyRKBVHEFBWDCHOM-UHFFFAOYSA-N
MW468.59 g/mol
LogP1.18
Rot. Bonds11

About methyl 3-[4-(3-methoxy-3-oxopropyl)sulfanyl-4-oxobutanoyl]sulfanylpropanoate;propanamide

methyl 3-[4-(3-methoxy-3-oxopropyl)sulfanyl-4-oxobutanoyl]sulfanylpropanoate;propanamide (PubChem CID 144941805) has the molecular formula C18H32N2O8S2 and a molecular weight of 468.59 g/mol. Its IUPAC name is methyl 3-[4-(3-methoxy-3-oxopropyl)sulfanyl-4-oxobutanoyl]sulfanylpropanoate;propanamide.

Molecular Properties

Compound Namemethyl 3-[4-(3-methoxy-3-oxopropyl)sulfanyl-4-oxobutanoyl]sulfanylpropanoate;propanamide
PubChem CID144941805
Molecular FormulaC18H32N2O8S2
Molecular Weight468.59 g/mol
Exact Mass468.16
IUPAC Namemethyl 3-[4-(3-methoxy-3-oxopropyl)sulfanyl-4-oxobutanoyl]sulfanylpropanoate;propanamide
SMILESCCC(N)=O.CCC(N)=O.COC(=O)CCSC(=O)CCC(=O)SCCC(=O)OC
InChIInChI=1S/C12H18O6S2.2C3H7NO/c1-17-9(13)5-7-19-11(15)3-4-12(16)20-8-6-10(14)18-2;2*1-2-3(4)5/h3-8H2,1-2H3;2*2H2,1H3,(H2,4,5)
InChIKeyRKBVHEFBWDCHOM-UHFFFAOYSA-N
XLogP1.18
TPSA172.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl 3-[4-(3-methoxy-3-oxopropyl)sulfanyl-4-oxobutanoyl]sulfanylpropanoate;propanamide with MolForge

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Related Compounds

3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropanoic acid
CID 129026288
methyl 4-[3-(diethylamino)-3-oxopropyl]sulfanyl-4-oxobutanoate
CID 155744075
methyl 3-aminosulfanylpropanoate;hydrochloride
CID 174517210
methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
acetamide;acetylene;methyl 3-hydroxysulfanylpropanoate
CID 177062934
4-O-carbamoyl 1-O-methyl butanedioate
CID 175302695
hydrazine;methyl pentanoate
CID 88709772
methyl 3-octadecylsulfanylpropanoate
CID 13036424
4-O-[(3R)-3-hydroxy-4-[[3-[[3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-methyl butanedioate
CID 156904773
dimethyl pentanedioate;hydrochloride
CID 175168861
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-methoxy-3-oxopropyl)sulfanyl-4-oxobutanoyl]sulfanylpropanoate;propanamide?
The IUPAC name of methyl 3-[4-(3-methoxy-3-oxopropyl)sulfanyl-4-oxobutanoyl]sulfanylpropanoate;propanamide (CID 144941805) is methyl 3-[4-(3-methoxy-3-oxopropyl)sulfanyl-4-oxobutanoyl]sulfanylpropanoate;propanamide.
What is the SMILES notation for methyl 3-[4-(3-methoxy-3-oxopropyl)sulfanyl-4-oxobutanoyl]sulfanylpropanoate;propanamide?
The canonical SMILES for methyl 3-[4-(3-methoxy-3-oxopropyl)sulfanyl-4-oxobutanoyl]sulfanylpropanoate;propanamide is CCC(N)=O.CCC(N)=O.COC(=O)CCSC(=O)CCC(=O)SCCC(=O)OC.
What is the InChIKey of methyl 3-[4-(3-methoxy-3-oxopropyl)sulfanyl-4-oxobutanoyl]sulfanylpropanoate;propanamide?
The InChIKey is RKBVHEFBWDCHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6S2.2C3H7NO/c1-17-9(13)5-7-19-11(15)3-4-12(16)20-8-6-10(14)18-2;2*1-2-3(4)5/h3-8H2,1-2H3;2*2H2,1H3,(H2,4,5).
What are the key properties of methyl 3-[4-(3-methoxy-3-oxopropyl)sulfanyl-4-oxobutanoyl]sulfanylpropanoate;propanamide?
methyl 3-[4-(3-methoxy-3-oxopropyl)sulfanyl-4-oxobutanoyl]sulfanylpropanoate;propanamide has a molecular weight of 468.59 g/mol, XLogP of 1.18, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-methoxy-3-oxopropyl)sulfanyl-4-oxobutanoyl]sulfanylpropanoate;propanamide is sourced from PubChem (CID 144941805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).