2-[acetyl(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoic acid

C40H75NO7S — CID 87372563

IUPAC2-[acetyl(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N(C(C)=O)C(CSCC(O)CO)(C(=O)O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H75NO7S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-37(45)40(39(47)48,34-49-33-36(44)32-42)41(35(3)43)38(46)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36,42,44H,4-34H2,1-3H3,(H,47,48)
InChIKeyJCMGISDBQBGQOE-UHFFFAOYSA-N
MW714.11 g/mol
LogP9.80
Rot. Bonds36

About 2-[acetyl(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoic acid

2-[acetyl(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoic acid (PubChem CID 87372563) has the molecular formula C40H75NO7S and a molecular weight of 714.11 g/mol. Its IUPAC name is 2-[acetyl(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoic acid.

Molecular Properties

Compound Name2-[acetyl(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoic acid
PubChem CID87372563
Molecular FormulaC40H75NO7S
Molecular Weight714.11 g/mol
Exact Mass713.53
IUPAC Name2-[acetyl(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N(C(C)=O)C(CSCC(O)CO)(C(=O)O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H75NO7S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-37(45)40(39(47)48,34-49-33-36(44)32-42)41(35(3)43)38(46)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36,42,44H,4-34H2,1-3H3,(H,47,48)
InChIKeyJCMGISDBQBGQOE-UHFFFAOYSA-N
XLogP9.80
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.11
LogP ≤ 59.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropanoylsulfanylmethyl)-3-oxooctadecanoic acid
CID 175155036
(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
(2S)-2-[[(2R)-2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]-hexadecanoylamino]-2-hexadecanoyl-4-hydroxy-3-oxononadecanoic acid
CID 54529567
(2R)-3-(2,3-dihydroxypropylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid
CID 87170400
2-[[2-[[2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]-hexadecanoylamino]-2-hexadecanoyl-3-hydroxy-4-oxononadecanoic acid
CID 87326265
(2R)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(octadecanoylamino)propanoic acid
CID 22826128
(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 22826114
acetic acid;decanoic acid;propane-1,2,3-triol
CID 159959131
acetic acid;tris(hexadecanoic acid);propane-1,2,3-triol
CID 160641402
acetic acid;heptadecanoic acid;octadecanoic acid;propane-1,2,3-triol
CID 170849505
acetic acid;octane-1,2-diol
CID 71443933
tetrakis(decanoic acid);pentakis(propane-1,2,3-triol)
CID 159712204

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoic acid?
The IUPAC name of 2-[acetyl(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoic acid (CID 87372563) is 2-[acetyl(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoic acid.
What is the SMILES notation for 2-[acetyl(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoic acid?
The canonical SMILES for 2-[acetyl(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoic acid is CCCCCCCCCCCCCCCC(=O)N(C(C)=O)C(CSCC(O)CO)(C(=O)O)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-[acetyl(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoic acid?
The InChIKey is JCMGISDBQBGQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H75NO7S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-37(45)40(39(47)48,34-49-33-36(44)32-42)41(35(3)43)38(46)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36,42,44H,4-34H2,1-3H3,(H,47,48).
What are the key properties of 2-[acetyl(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoic acid?
2-[acetyl(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoic acid has a molecular weight of 714.11 g/mol, XLogP of 9.80, 36 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoic acid is sourced from PubChem (CID 87372563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).