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

C30H60N2O4S2 — CID 87067538

IUPACdodecyl 2-amino-3-[(2-amino-3-dodecoxy-3-oxopropyl)disulfanyl]propanoate
SMILESCCCCCCCCCCCCOC(=O)C(N)CSSCC(N)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C30H60N2O4S2/c1-3-5-7-9-11-13-15-17-19-21-23-35-29(33)27(31)25-37-38-26-28(32)30(34)36-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26,31-32H2,1-2H3
InChIKeyGSQVGEZYLFBDOC-UHFFFAOYSA-N
MW576.95 g/mol
LogP7.95
Rot. Bonds29

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

dodecyl 2-amino-3-[(2-amino-3-dodecoxy-3-oxopropyl)disulfanyl]propanoate (PubChem CID 87067538) has the molecular formula C30H60N2O4S2 and a molecular weight of 576.95 g/mol. Its IUPAC name is dodecyl 2-amino-3-[(2-amino-3-dodecoxy-3-oxopropyl)disulfanyl]propanoate.

Molecular Properties

Compound Namedodecyl 2-amino-3-[(2-amino-3-dodecoxy-3-oxopropyl)disulfanyl]propanoate
PubChem CID87067538
Molecular FormulaC30H60N2O4S2
Molecular Weight576.95 g/mol
Exact Mass576.40
IUPAC Namedodecyl 2-amino-3-[(2-amino-3-dodecoxy-3-oxopropyl)disulfanyl]propanoate
SMILESCCCCCCCCCCCCOC(=O)C(N)CSSCC(N)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C30H60N2O4S2/c1-3-5-7-9-11-13-15-17-19-21-23-35-29(33)27(31)25-37-38-26-28(32)30(34)36-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26,31-32H2,1-2H3
InChIKeyGSQVGEZYLFBDOC-UHFFFAOYSA-N
XLogP7.95
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.95
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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
butyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate
CID 87067762
dodecyl 2-amino-3-[[2-(diacetylamino)-3-dodecoxy-3-oxopropyl]disulfanyl]propanoate
CID 87067771
heptyl 2-amino-3-hydroxypropanoate
CID 14657672
dodecyl (2S)-2-amino-3-hydroxypropanoate;hydrochloride
CID 146680818
decyl 2-aminobutanoate
CID 5124907
hexadecyl (2S)-2-aminohexanoate
CID 10808138
heptyl 2-aminopentanoate
CID 61302463
heptyl (2R)-2-aminopentanoate
CID 107565724
dodecyl 2-aminododecanoate
CID 175586127
ethyl (2R)-2-amino-3-[[(2R)-2-amino-3-ethoxy-3-oxopropyl]disulfanyl]propanoate
CID 6993069
ethyl 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoate
CID 11426

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-amino-3-[(2-amino-3-dodecoxy-3-oxopropyl)disulfanyl]propanoate?
The IUPAC name of dodecyl 2-amino-3-[(2-amino-3-dodecoxy-3-oxopropyl)disulfanyl]propanoate (CID 87067538) is dodecyl 2-amino-3-[(2-amino-3-dodecoxy-3-oxopropyl)disulfanyl]propanoate.
What is the SMILES notation for dodecyl 2-amino-3-[(2-amino-3-dodecoxy-3-oxopropyl)disulfanyl]propanoate?
The canonical SMILES for dodecyl 2-amino-3-[(2-amino-3-dodecoxy-3-oxopropyl)disulfanyl]propanoate is CCCCCCCCCCCCOC(=O)C(N)CSSCC(N)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 2-amino-3-[(2-amino-3-dodecoxy-3-oxopropyl)disulfanyl]propanoate?
The InChIKey is GSQVGEZYLFBDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60N2O4S2/c1-3-5-7-9-11-13-15-17-19-21-23-35-29(33)27(31)25-37-38-26-28(32)30(34)36-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26,31-32H2,1-2H3.
What are the key properties of dodecyl 2-amino-3-[(2-amino-3-dodecoxy-3-oxopropyl)disulfanyl]propanoate?
dodecyl 2-amino-3-[(2-amino-3-dodecoxy-3-oxopropyl)disulfanyl]propanoate has a molecular weight of 576.95 g/mol, XLogP of 7.95, 29 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-amino-3-[(2-amino-3-dodecoxy-3-oxopropyl)disulfanyl]propanoate is sourced from PubChem (CID 87067538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).