2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropanoylsulfanylmethyl)-3-oxooctadecanoic acid

C54H101NO8S — CID 175155036

IUPAC2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropanoylsulfanylmethyl)-3-oxooctadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCCCCCC)C(CSC(=O)C(O)CO)(C(=O)O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C54H101NO8S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(58)54(53(62)63,47-64-52(61)48(57)46-56)55(50(59)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)51(60)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h48,56-57H,4-47H2,1-3H3,(H,62,63)
InChIKeyVEKLMTFILSECFG-UHFFFAOYSA-N
MW924.47 g/mol
LogP14.79
Rot. Bonds49

About 2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropanoylsulfanylmethyl)-3-oxooctadecanoic acid

2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropanoylsulfanylmethyl)-3-oxooctadecanoic acid (PubChem CID 175155036) has the molecular formula C54H101NO8S and a molecular weight of 924.47 g/mol. Its IUPAC name is 2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropanoylsulfanylmethyl)-3-oxooctadecanoic acid.

Molecular Properties

Compound Name2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropanoylsulfanylmethyl)-3-oxooctadecanoic acid
PubChem CID175155036
Molecular FormulaC54H101NO8S
Molecular Weight924.47 g/mol
Exact Mass923.72
IUPAC Name2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropanoylsulfanylmethyl)-3-oxooctadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCCCCCC)C(CSC(=O)C(O)CO)(C(=O)O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C54H101NO8S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(58)54(53(62)63,47-64-52(61)48(57)46-56)55(50(59)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)51(60)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h48,56-57H,4-47H2,1-3H3,(H,62,63)
InChIKeyVEKLMTFILSECFG-UHFFFAOYSA-N
XLogP14.79
TPSA149.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds49
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.47
LogP ≤ 514.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[acetyl(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoic acid
CID 87372563
(2R)-2-[di(dodecanoyl)amino]-3-(2,3-dihydroxypropanoylsulfanyl)propanoic acid
CID 141085784
(2R)-3-(2,3-dihydroxypropanoylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid
CID 141085783
(2S)-2-[[(2R)-2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]-hexadecanoylamino]-2-hexadecanoyl-4-hydroxy-3-oxononadecanoic acid
CID 54529567
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 173072251
(2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid
CID 139659020
2-[[2-[[2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]-hexadecanoylamino]-2-hexadecanoyl-3-hydroxy-4-oxononadecanoic acid
CID 87326265
docosanoic acid;hexakis(propane-1,2,3-triol)
CID 161031010
hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)
CID 161223190
decakis(octadecanoic acid);decakis(propane-1,2,3-triol)
CID 159703751
tris(hexadecanoic acid);tris(propane-1,2,3-triol)
CID 175853786
propane-1,2,3-triol;bis(undecanoic acid)
CID 158255564

Frequently Asked Questions

What is the IUPAC name of 2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropanoylsulfanylmethyl)-3-oxooctadecanoic acid?
The IUPAC name of 2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropanoylsulfanylmethyl)-3-oxooctadecanoic acid (CID 175155036) is 2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropanoylsulfanylmethyl)-3-oxooctadecanoic acid.
What is the SMILES notation for 2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropanoylsulfanylmethyl)-3-oxooctadecanoic acid?
The canonical SMILES for 2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropanoylsulfanylmethyl)-3-oxooctadecanoic acid is CCCCCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCCCCCC)C(CSC(=O)C(O)CO)(C(=O)O)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropanoylsulfanylmethyl)-3-oxooctadecanoic acid?
The InChIKey is VEKLMTFILSECFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H101NO8S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(58)54(53(62)63,47-64-52(61)48(57)46-56)55(50(59)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)51(60)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h48,56-57H,4-47H2,1-3H3,(H,62,63).
What are the key properties of 2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropanoylsulfanylmethyl)-3-oxooctadecanoic acid?
2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropanoylsulfanylmethyl)-3-oxooctadecanoic acid has a molecular weight of 924.47 g/mol, XLogP of 14.79, 49 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropanoylsulfanylmethyl)-3-oxooctadecanoic acid is sourced from PubChem (CID 175155036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).