methyl 3-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylpropanoate

C10H17NO5S — CID 130272723

IUPACmethyl 3-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylpropanoate
SMILESCOC(=O)CCSCCC(=O)NCC(=O)OC
InChIInChI=1S/C10H17NO5S/c1-15-9(13)4-6-17-5-3-8(12)11-7-10(14)16-2/h3-7H2,1-2H3,(H,11,12)
InChIKeyCHYWGDMLSWKMDO-UHFFFAOYSA-N
MW263.31 g/mol
LogP-0.04
Rot. Bonds8

About methyl 3-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylpropanoate

methyl 3-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylpropanoate (PubChem CID 130272723) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is methyl 3-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylpropanoate
PubChem CID130272723
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Namemethyl 3-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylpropanoate
SMILESCOC(=O)CCSCCC(=O)NCC(=O)OC
InChIInChI=1S/C10H17NO5S/c1-15-9(13)4-6-17-5-3-8(12)11-7-10(14)16-2/h3-7H2,1-2H3,(H,11,12)
InChIKeyCHYWGDMLSWKMDO-UHFFFAOYSA-N
XLogP-0.04
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-hydrazinyl-3-oxopropyl)sulfanylpropanoate
CID 63580489
methyl 2-[[6-[(2-methoxy-2-oxoethyl)amino]-6-oxohexanoyl]amino]acetate
CID 3243567
methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
methyl 2-(3-methylsulfonylpropanoylamino)acetate
CID 43623270
methyl 2-(4-methoxybutanoylamino)acetate
CID 112729446
methyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate
CID 102005460
methyl 3-(2-isocyanoethylsulfanyl)propanoate
CID 100961877
methyl 2-(pent-4-enoylamino)acetate
CID 59153848
methyl 3-octadecylsulfanylpropanoate
CID 13036424
methyl 3-(3-cyano-3-methylbutyl)sulfanylpropanoate
CID 65256335
methyl 3-[2-(2-hydroxyethoxy)ethylsulfanyl]propanoate
CID 61076958
2,2-diethyl-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 54867747

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylpropanoate (CID 130272723) is methyl 3-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylpropanoate is COC(=O)CCSCCC(=O)NCC(=O)OC.
What is the InChIKey of methyl 3-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylpropanoate?
The InChIKey is CHYWGDMLSWKMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S/c1-15-9(13)4-6-17-5-3-8(12)11-7-10(14)16-2/h3-7H2,1-2H3,(H,11,12).
What are the key properties of methyl 3-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylpropanoate?
methyl 3-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylpropanoate has a molecular weight of 263.31 g/mol, XLogP of -0.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylpropanoate is sourced from PubChem (CID 130272723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).