dodecyl 2-amino-3-[[2-(diacetylamino)-3-dodecoxy-3-oxopropyl]disulfanyl]propanoate

C34H64N2O6S2 — CID 87067771

IUPACdodecyl 2-amino-3-[[2-(diacetylamino)-3-dodecoxy-3-oxopropyl]disulfanyl]propanoate
SMILESCCCCCCCCCCCCOC(=O)C(N)CSSCC(C(=O)OCCCCCCCCCCCC)N(C(C)=O)C(C)=O
InChIInChI=1S/C34H64N2O6S2/c1-5-7-9-11-13-15-17-19-21-23-25-41-33(39)31(35)27-43-44-28-32(36(29(3)37)30(4)38)34(40)42-26-24-22-20-18-16-14-12-10-8-6-2/h31-32H,5-28,35H2,1-4H3
InChIKeyIVVWBEDWNOEUEM-UHFFFAOYSA-N
MW661.03 g/mol
LogP8.39
Rot. Bonds30

About dodecyl 2-amino-3-[[2-(diacetylamino)-3-dodecoxy-3-oxopropyl]disulfanyl]propanoate

dodecyl 2-amino-3-[[2-(diacetylamino)-3-dodecoxy-3-oxopropyl]disulfanyl]propanoate (PubChem CID 87067771) has the molecular formula C34H64N2O6S2 and a molecular weight of 661.03 g/mol. Its IUPAC name is dodecyl 2-amino-3-[[2-(diacetylamino)-3-dodecoxy-3-oxopropyl]disulfanyl]propanoate.

Molecular Properties

Compound Namedodecyl 2-amino-3-[[2-(diacetylamino)-3-dodecoxy-3-oxopropyl]disulfanyl]propanoate
PubChem CID87067771
Molecular FormulaC34H64N2O6S2
Molecular Weight661.03 g/mol
Exact Mass660.42
IUPAC Namedodecyl 2-amino-3-[[2-(diacetylamino)-3-dodecoxy-3-oxopropyl]disulfanyl]propanoate
SMILESCCCCCCCCCCCCOC(=O)C(N)CSSCC(C(=O)OCCCCCCCCCCCC)N(C(C)=O)C(C)=O
InChIInChI=1S/C34H64N2O6S2/c1-5-7-9-11-13-15-17-19-21-23-25-41-33(39)31(35)27-43-44-28-32(36(29(3)37)30(4)38)34(40)42-26-24-22-20-18-16-14-12-10-8-6-2/h31-32H,5-28,35H2,1-4H3
InChIKeyIVVWBEDWNOEUEM-UHFFFAOYSA-N
XLogP8.39
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.03
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tetradecyl (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-tetradecoxypropyl]disulfanyl]propanoate
CID 87067537
dodecyl 2-amino-3-[(2-amino-3-dodecoxy-3-oxopropyl)disulfanyl]propanoate
CID 87067538
butyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate
CID 87067762
heptyl 2-amino-3-hydroxypropanoate
CID 14657672
dodecyl (2S)-2-amino-3-hydroxypropanoate;hydrochloride
CID 146680818
decyl 2-aminobutanoate
CID 5124907
hexyl 2-amino-4-oxopentanoate
CID 87214543
heptyl (2R)-2-aminopentanoate
CID 107565724
hexadecyl (2S)-2-aminohexanoate
CID 10808138
heptyl 2-aminopentanoate
CID 61302463
dodecyl 2-aminododecanoate
CID 175586127
ethyl (2R)-2-amino-3-[[(2R)-2-amino-3-ethoxy-3-oxopropyl]disulfanyl]propanoate
CID 6993069

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-amino-3-[[2-(diacetylamino)-3-dodecoxy-3-oxopropyl]disulfanyl]propanoate?
The IUPAC name of dodecyl 2-amino-3-[[2-(diacetylamino)-3-dodecoxy-3-oxopropyl]disulfanyl]propanoate (CID 87067771) is dodecyl 2-amino-3-[[2-(diacetylamino)-3-dodecoxy-3-oxopropyl]disulfanyl]propanoate.
What is the SMILES notation for dodecyl 2-amino-3-[[2-(diacetylamino)-3-dodecoxy-3-oxopropyl]disulfanyl]propanoate?
The canonical SMILES for dodecyl 2-amino-3-[[2-(diacetylamino)-3-dodecoxy-3-oxopropyl]disulfanyl]propanoate is CCCCCCCCCCCCOC(=O)C(N)CSSCC(C(=O)OCCCCCCCCCCCC)N(C(C)=O)C(C)=O.
What is the InChIKey of dodecyl 2-amino-3-[[2-(diacetylamino)-3-dodecoxy-3-oxopropyl]disulfanyl]propanoate?
The InChIKey is IVVWBEDWNOEUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64N2O6S2/c1-5-7-9-11-13-15-17-19-21-23-25-41-33(39)31(35)27-43-44-28-32(36(29(3)37)30(4)38)34(40)42-26-24-22-20-18-16-14-12-10-8-6-2/h31-32H,5-28,35H2,1-4H3.
What are the key properties of dodecyl 2-amino-3-[[2-(diacetylamino)-3-dodecoxy-3-oxopropyl]disulfanyl]propanoate?
dodecyl 2-amino-3-[[2-(diacetylamino)-3-dodecoxy-3-oxopropyl]disulfanyl]propanoate has a molecular weight of 661.03 g/mol, XLogP of 8.39, 30 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-amino-3-[[2-(diacetylamino)-3-dodecoxy-3-oxopropyl]disulfanyl]propanoate is sourced from PubChem (CID 87067771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).