2-(hexadecanoylamino)-3-hexadecanoylsulfanylpropanoic acid

C35H67NO4S — CID 18780352

IUPAC2-(hexadecanoylamino)-3-hexadecanoylsulfanylpropanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC(CSC(=O)CCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C35H67NO4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)36-32(35(39)40)31-41-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,36,37)(H,39,40)
InChIKeyDCEAGNIBFYVWJW-UHFFFAOYSA-N
MW597.99 g/mol
LogP10.78
Rot. Bonds32

About 2-(hexadecanoylamino)-3-hexadecanoylsulfanylpropanoic acid

2-(hexadecanoylamino)-3-hexadecanoylsulfanylpropanoic acid (PubChem CID 18780352) has the molecular formula C35H67NO4S and a molecular weight of 597.99 g/mol. Its IUPAC name is 2-(hexadecanoylamino)-3-hexadecanoylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-(hexadecanoylamino)-3-hexadecanoylsulfanylpropanoic acid
PubChem CID18780352
Molecular FormulaC35H67NO4S
Molecular Weight597.99 g/mol
Exact Mass597.48
IUPAC Name2-(hexadecanoylamino)-3-hexadecanoylsulfanylpropanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC(CSC(=O)CCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C35H67NO4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)36-32(35(39)40)31-41-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,36,37)(H,39,40)
InChIKeyDCEAGNIBFYVWJW-UHFFFAOYSA-N
XLogP10.78
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.99
LogP ≤ 510.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dipalmitoyl Cystine
CID 14100099
N-palmitoyl-L-methionine
CID 486207
N,N'-Bis(1-oxooctyl)-L-cystine
CID 21124886
N-(1-oxooctyl)-DL-methionine
CID 89492
2,3-Bis(palmitoyloxy)-2-propyl-1-palmitoylcysteine
CID 135926
(2S)-3-[(2S)-3-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxo-2-(tetradecanoylamino)propyl]sulfanyl-2-(tetradecanoylamino)propanoic acid
CID 11535480
(2S)-3-[(2R)-3-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxo-2-(tetradecanoylamino)propyl]sulfanyl-2-(tetradecanoylamino)propanoic acid
CID 11579048
(2R)-3-[(2S)-3-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxo-2-(tetradecanoylamino)propyl]sulfanyl-2-(tetradecanoylamino)propanoic acid
CID 11607798
(2R)-3-[(2R)-3-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxo-2-(tetradecanoylamino)propyl]sulfanyl-2-(tetradecanoylamino)propanoic acid
CID 11658209
(2S)-4-methylsulfanyl-2-(tetradecanoylamino)butanoic acid
CID 486204
Lauroylmethionine
CID 486206
(S)-2-[7-((R)-2-Amino-3-mercapto-propionylamino)-heptanoylamino]-4-methylsulfanyl-butyric acid
CID 44326873

Frequently Asked Questions

What is the IUPAC name of 2-(hexadecanoylamino)-3-hexadecanoylsulfanylpropanoic acid?
The IUPAC name of 2-(hexadecanoylamino)-3-hexadecanoylsulfanylpropanoic acid (CID 18780352) is 2-(hexadecanoylamino)-3-hexadecanoylsulfanylpropanoic acid.
What is the SMILES notation for 2-(hexadecanoylamino)-3-hexadecanoylsulfanylpropanoic acid?
The canonical SMILES for 2-(hexadecanoylamino)-3-hexadecanoylsulfanylpropanoic acid is CCCCCCCCCCCCCCCC(=O)NC(CSC(=O)CCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-(hexadecanoylamino)-3-hexadecanoylsulfanylpropanoic acid?
The InChIKey is DCEAGNIBFYVWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H67NO4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)36-32(35(39)40)31-41-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,36,37)(H,39,40).
What are the key properties of 2-(hexadecanoylamino)-3-hexadecanoylsulfanylpropanoic acid?
2-(hexadecanoylamino)-3-hexadecanoylsulfanylpropanoic acid has a molecular weight of 597.99 g/mol, XLogP of 10.78, 32 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecanoylamino)-3-hexadecanoylsulfanylpropanoic acid is sourced from PubChem (CID 18780352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).