(2R)-3-(1,4-dioctadecoxy-1,4-dioxobutan-2-yl)sulfanyl-2-(hexadecanoylamino)propanoic acid

C59H113NO7S — CID 56608202

IUPAC(2R)-3-(1,4-dioctadecoxy-1,4-dioxobutan-2-yl)sulfanyl-2-(hexadecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC(SC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H113NO7S/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-66-57(62)52-55(59(65)67-51-48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2)68-53-54(58(63)64)60-56(61)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3/h54-55H,4-53H2,1-3H3,(H,60,61)(H,63,64)/t54-,55?/m0/s1
InChIKeyXESAFIZXKJQZEK-DQCJDYNUSA-N
MW980.62 g/mol
LogP18.14
Rot. Bonds56

About (2R)-3-(1,4-dioctadecoxy-1,4-dioxobutan-2-yl)sulfanyl-2-(hexadecanoylamino)propanoic acid

(2R)-3-(1,4-dioctadecoxy-1,4-dioxobutan-2-yl)sulfanyl-2-(hexadecanoylamino)propanoic acid (PubChem CID 56608202) has the molecular formula C59H113NO7S and a molecular weight of 980.62 g/mol. Its IUPAC name is (2R)-3-(1,4-dioctadecoxy-1,4-dioxobutan-2-yl)sulfanyl-2-(hexadecanoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1,4-dioctadecoxy-1,4-dioxobutan-2-yl)sulfanyl-2-(hexadecanoylamino)propanoic acid
PubChem CID56608202
Molecular FormulaC59H113NO7S
Molecular Weight980.62 g/mol
Exact Mass979.82
IUPAC Name(2R)-3-(1,4-dioctadecoxy-1,4-dioxobutan-2-yl)sulfanyl-2-(hexadecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CC(SC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H113NO7S/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-66-57(62)52-55(59(65)67-51-48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2)68-53-54(58(63)64)60-56(61)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3/h54-55H,4-53H2,1-3H3,(H,60,61)(H,63,64)/t54-,55?/m0/s1
InChIKeyXESAFIZXKJQZEK-DQCJDYNUSA-N
XLogP18.14
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds56
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.62
LogP ≤ 518.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-3-(1,4-dioctadecoxy-1,4-dioxobutan-2-yl)sulfanyl-2-(hexadecanoylamino)propanoic acid with MolForge

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Related Compounds

(2S)-4-icosoxy-2-(octadecanoylamino)-4-oxobutanoic acid
CID 174701535
(2S)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid
CID 174688618
(2S)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid
CID 174688612
(2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid
CID 174701519
(2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid
CID 174688608
(2S)-5-oxo-2-(tetradecanoylamino)-5-tetradecoxypentanoic acid
CID 174701510
didocosyl (2S)-2-(tetradecanoylamino)butanedioate
CID 141249623
4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate
CID 141442564
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1,4-dioctadecoxy-1,4-dioxobutan-2-yl)sulfanyl-2-(hexadecanoylamino)propanoic acid?
The IUPAC name of (2R)-3-(1,4-dioctadecoxy-1,4-dioxobutan-2-yl)sulfanyl-2-(hexadecanoylamino)propanoic acid (CID 56608202) is (2R)-3-(1,4-dioctadecoxy-1,4-dioxobutan-2-yl)sulfanyl-2-(hexadecanoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(1,4-dioctadecoxy-1,4-dioxobutan-2-yl)sulfanyl-2-(hexadecanoylamino)propanoic acid?
The canonical SMILES for (2R)-3-(1,4-dioctadecoxy-1,4-dioxobutan-2-yl)sulfanyl-2-(hexadecanoylamino)propanoic acid is CCCCCCCCCCCCCCCCCCOC(=O)CC(SC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (2R)-3-(1,4-dioctadecoxy-1,4-dioxobutan-2-yl)sulfanyl-2-(hexadecanoylamino)propanoic acid?
The InChIKey is XESAFIZXKJQZEK-DQCJDYNUSA-N. The full InChI is InChI=1S/C59H113NO7S/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-66-57(62)52-55(59(65)67-51-48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2)68-53-54(58(63)64)60-56(61)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3/h54-55H,4-53H2,1-3H3,(H,60,61)(H,63,64)/t54-,55?/m0/s1.
What are the key properties of (2R)-3-(1,4-dioctadecoxy-1,4-dioxobutan-2-yl)sulfanyl-2-(hexadecanoylamino)propanoic acid?
(2R)-3-(1,4-dioctadecoxy-1,4-dioxobutan-2-yl)sulfanyl-2-(hexadecanoylamino)propanoic acid has a molecular weight of 980.62 g/mol, XLogP of 18.14, 56 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1,4-dioctadecoxy-1,4-dioxobutan-2-yl)sulfanyl-2-(hexadecanoylamino)propanoic acid is sourced from PubChem (CID 56608202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).