methyl 10-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyloctadecanoate

C25H47NO5S — CID 127037935

IUPACmethyl 10-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyloctadecanoate
SMILESCCCCCCCCC(CCCCCCCCC(=O)OC)SCC(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C25H47NO5S/c1-5-6-7-8-11-14-17-22(32-20-23(27)26-21(2)25(29)31-4)18-15-12-9-10-13-16-19-24(28)30-3/h21-22H,5-20H2,1-4H3,(H,26,27)/t21-,22?/m0/s1
InChIKeyGGCCMWRJXUEZMF-HMTLIYDFSA-N
MW473.72 g/mol
LogP5.81
Rot. Bonds21

About methyl 10-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyloctadecanoate

methyl 10-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyloctadecanoate (PubChem CID 127037935) has the molecular formula C25H47NO5S and a molecular weight of 473.72 g/mol. Its IUPAC name is methyl 10-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyloctadecanoate.

Molecular Properties

Compound Namemethyl 10-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyloctadecanoate
PubChem CID127037935
Molecular FormulaC25H47NO5S
Molecular Weight473.72 g/mol
Exact Mass473.32
IUPAC Namemethyl 10-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyloctadecanoate
SMILESCCCCCCCCC(CCCCCCCCC(=O)OC)SCC(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C25H47NO5S/c1-5-6-7-8-11-14-17-22(32-20-23(27)26-21(2)25(29)31-4)18-15-12-9-10-13-16-19-24(28)30-3/h21-22H,5-20H2,1-4H3,(H,26,27)/t21-,22?/m0/s1
InChIKeyGGCCMWRJXUEZMF-HMTLIYDFSA-N
XLogP5.81
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.72
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 10-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyloctadecanoate with MolForge

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Related Compounds

methyl 10-[2-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]sulfanyloctadecanoate
CID 127037938
dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate
CID 88596033
methyl 2-methyldodecanoate;methyl tridecanoate
CID 175026615
methyl (2S)-2-(7-oxododecanoylamino)propanoate
CID 54049046
dimethyl (2S)-2-tetradecylnonanedioate
CID 98231179
dimethyl 2-tetradecylnonanedioate
CID 4222825
methyl 17-methyltetracosanoate
CID 91697154
methyl 7-methyldodecanoate
CID 162457531
dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
methyl 2-(pentanoylamino)propanoate
CID 541659
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826

Frequently Asked Questions

What is the IUPAC name of methyl 10-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyloctadecanoate?
The IUPAC name of methyl 10-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyloctadecanoate (CID 127037935) is methyl 10-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyloctadecanoate.
What is the SMILES notation for methyl 10-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyloctadecanoate?
The canonical SMILES for methyl 10-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyloctadecanoate is CCCCCCCCC(CCCCCCCCC(=O)OC)SCC(=O)N[C@@H](C)C(=O)OC.
What is the InChIKey of methyl 10-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyloctadecanoate?
The InChIKey is GGCCMWRJXUEZMF-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H47NO5S/c1-5-6-7-8-11-14-17-22(32-20-23(27)26-21(2)25(29)31-4)18-15-12-9-10-13-16-19-24(28)30-3/h21-22H,5-20H2,1-4H3,(H,26,27)/t21-,22?/m0/s1.
What are the key properties of methyl 10-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyloctadecanoate?
methyl 10-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyloctadecanoate has a molecular weight of 473.72 g/mol, XLogP of 5.81, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]sulfanyloctadecanoate is sourced from PubChem (CID 127037935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).