methanol;2-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylethyl 3-butanoyloxytetradecanoate

C27H51NO8S — CID 144672711

IUPACmethanol;2-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylethyl 3-butanoyloxytetradecanoate
SMILESCCCCCCCCCCCC(CC(=O)OCCSCCC(=O)NCC(=O)OC)OC(=O)CCC.CO
InChIInChI=1S/C26H47NO7S.CH4O/c1-4-6-7-8-9-10-11-12-13-15-22(34-24(29)14-5-2)20-25(30)33-17-19-35-18-16-23(28)27-21-26(31)32-3;1-2/h22H,4-21H2,1-3H3,(H,27,28);2H,1H3
InChIKeyBAMQDUZVHIYOBF-UHFFFAOYSA-N
MW549.77 g/mol
LogP4.57
Rot. Bonds23

About methanol;2-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylethyl 3-butanoyloxytetradecanoate

methanol;2-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylethyl 3-butanoyloxytetradecanoate (PubChem CID 144672711) has the molecular formula C27H51NO8S and a molecular weight of 549.77 g/mol. Its IUPAC name is methanol;2-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylethyl 3-butanoyloxytetradecanoate.

Molecular Properties

Compound Namemethanol;2-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylethyl 3-butanoyloxytetradecanoate
PubChem CID144672711
Molecular FormulaC27H51NO8S
Molecular Weight549.77 g/mol
Exact Mass549.33
IUPAC Namemethanol;2-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylethyl 3-butanoyloxytetradecanoate
SMILESCCCCCCCCCCCC(CC(=O)OCCSCCC(=O)NCC(=O)OC)OC(=O)CCC.CO
InChIInChI=1S/C26H47NO7S.CH4O/c1-4-6-7-8-9-10-11-12-13-15-22(34-24(29)14-5-2)20-25(30)33-17-19-35-18-16-23(28)27-21-26(31)32-3;1-2/h22H,4-21H2,1-3H3,(H,27,28);2H,1H3
InChIKeyBAMQDUZVHIYOBF-UHFFFAOYSA-N
XLogP4.57
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.77
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

pentadecan-8-yl butanoate
CID 164875629
[(3R)-1-[2-[(2R)-2-acetamido-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate
CID 90297825
2-tetradecylsulfanylethyl butanoate
CID 167110320
[(3R)-1-[2-[(2R,5S)-2-acetamido-5-(hydroxymethyl)-6-methoxy-3,6-dioxohexyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate
CID 148628879
[(3R)-1-[2-[(2R,5S)-2-acetamido-5-(hydroxymethyl)-6-methoxy-3,6-dioxohexyl]sulfanylethoxy]-1-oxotetradecan-3-yl] hexadecanoate;methane
CID 157347636
methyl 13-hexadecanoyloxyoctadecanoate
CID 175533930
tetradecan-3-yl butanoate
CID 551228
2-butanoyloxydodecyl butanoate
CID 165356501
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
methyl 9,10,12-tri(butanoyloxy)octadecanoate
CID 86653826
sodium;hydride;methyl 2-(dodecanoylamino)acetate
CID 175291448
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240

Frequently Asked Questions

What is the IUPAC name of methanol;2-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylethyl 3-butanoyloxytetradecanoate?
The IUPAC name of methanol;2-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylethyl 3-butanoyloxytetradecanoate (CID 144672711) is methanol;2-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylethyl 3-butanoyloxytetradecanoate.
What is the SMILES notation for methanol;2-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylethyl 3-butanoyloxytetradecanoate?
The canonical SMILES for methanol;2-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylethyl 3-butanoyloxytetradecanoate is CCCCCCCCCCCC(CC(=O)OCCSCCC(=O)NCC(=O)OC)OC(=O)CCC.CO.
What is the InChIKey of methanol;2-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylethyl 3-butanoyloxytetradecanoate?
The InChIKey is BAMQDUZVHIYOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO7S.CH4O/c1-4-6-7-8-9-10-11-12-13-15-22(34-24(29)14-5-2)20-25(30)33-17-19-35-18-16-23(28)27-21-26(31)32-3;1-2/h22H,4-21H2,1-3H3,(H,27,28);2H,1H3.
What are the key properties of methanol;2-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylethyl 3-butanoyloxytetradecanoate?
methanol;2-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylethyl 3-butanoyloxytetradecanoate has a molecular weight of 549.77 g/mol, XLogP of 4.57, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;2-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylethyl 3-butanoyloxytetradecanoate is sourced from PubChem (CID 144672711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).