2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid

C40H75NO7S — CID 175343554

IUPAC2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CSCC(NC(C)=O)C(=O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H75NO7S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(43)47-32-36(33-49-34-37(40(45)46)41-35(3)42)48-39(44)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-37H,4-34H2,1-3H3,(H,41,42)(H,45,46)
InChIKeyUDECMJJMHUSONP-UHFFFAOYSA-N
MW714.11 g/mol
LogP10.73
Rot. Bonds37

About 2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid

2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid (PubChem CID 175343554) has the molecular formula C40H75NO7S and a molecular weight of 714.11 g/mol. Its IUPAC name is 2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid
PubChem CID175343554
Molecular FormulaC40H75NO7S
Molecular Weight714.11 g/mol
Exact Mass713.53
IUPAC Name2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CSCC(NC(C)=O)C(=O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H75NO7S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(43)47-32-36(33-49-34-37(40(45)46)41-35(3)42)48-39(44)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-37H,4-34H2,1-3H3,(H,41,42)(H,45,46)
InChIKeyUDECMJJMHUSONP-UHFFFAOYSA-N
XLogP10.73
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.11
LogP ≤ 510.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 22826109
(2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid
CID 57112245
(2R)-3-[(2R)-2,3-di(octadec-9-enoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 56633677
[(2R)-3-[(2R)-2-acetamido-3-oxo-3-phenylmethoxypropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 154640240
(2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid
CID 87170388
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 10328184
[(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate
CID 99656182
(2S)-2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanedioic acid
CID 10486302
[3-(2-aminopropylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate
CID 149305108
(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 10350902
(2S)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 10485905
(2R)-2-(hexadecanoylamino)-3-[(2S)-2-hexadecanoyloxyoctadecyl]sulfanylpropanoic acid
CID 88721954

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid (CID 175343554) is 2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid is CCCCCCCCCCCCCCCC(=O)OCC(CSCC(NC(C)=O)C(=O)O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid?
The InChIKey is UDECMJJMHUSONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H75NO7S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(43)47-32-36(33-49-34-37(40(45)46)41-35(3)42)48-39(44)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-37H,4-34H2,1-3H3,(H,41,42)(H,45,46).
What are the key properties of 2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid?
2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid has a molecular weight of 714.11 g/mol, XLogP of 10.73, 37 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid is sourced from PubChem (CID 175343554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).