decyl 2-[[2-(2-amino-2-oxoethoxy)ethanethioyl]amino]-3-sulfanylpropanoate

C17H32N2O4S2 — CID 139699102

IUPACdecyl 2-[[2-(2-amino-2-oxoethoxy)ethanethioyl]amino]-3-sulfanylpropanoate
SMILESCCCCCCCCCCOC(=O)C(CS)NC(=S)COCC(N)=O
InChIInChI=1S/C17H32N2O4S2/c1-2-3-4-5-6-7-8-9-10-23-17(21)14(13-24)19-16(25)12-22-11-15(18)20/h14,24H,2-13H2,1H3,(H2,18,20)(H,19,25)
InChIKeyDEPRJRXEVBPLIZ-UHFFFAOYSA-N
MW392.59 g/mol
LogP2.39
Rot. Bonds16

About decyl 2-[[2-(2-amino-2-oxoethoxy)ethanethioyl]amino]-3-sulfanylpropanoate

decyl 2-[[2-(2-amino-2-oxoethoxy)ethanethioyl]amino]-3-sulfanylpropanoate (PubChem CID 139699102) has the molecular formula C17H32N2O4S2 and a molecular weight of 392.59 g/mol. Its IUPAC name is decyl 2-[[2-(2-amino-2-oxoethoxy)ethanethioyl]amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Namedecyl 2-[[2-(2-amino-2-oxoethoxy)ethanethioyl]amino]-3-sulfanylpropanoate
PubChem CID139699102
Molecular FormulaC17H32N2O4S2
Molecular Weight392.59 g/mol
Exact Mass392.18
IUPAC Namedecyl 2-[[2-(2-amino-2-oxoethoxy)ethanethioyl]amino]-3-sulfanylpropanoate
SMILESCCCCCCCCCCOC(=O)C(CS)NC(=S)COCC(N)=O
InChIInChI=1S/C17H32N2O4S2/c1-2-3-4-5-6-7-8-9-10-23-17(21)14(13-24)19-16(25)12-22-11-15(18)20/h14,24H,2-13H2,1H3,(H2,18,20)(H,19,25)
InChIKeyDEPRJRXEVBPLIZ-UHFFFAOYSA-N
XLogP2.39
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

octyl 2-acetamido-3-sulfanylpropanoate
CID 75292998
tridecyl (2R)-2-(methylamino)-3-sulfanylpropanoate
CID 87068792
dodecyl (2R)-2-(acetylselanylamino)-3-sulfanylpropanoate
CID 87067717
2-tridecoxyacetamide
CID 54483018
2-[2-(2-octoxyethoxy)ethoxy]acetamide
CID 57274402
(1-octoxy-1-oxoheptan-2-yl)carbamic acid
CID 21259369
carbamothioic S-acid;O-hexyl carbamothioate
CID 87854692
octyl 2-sulfanyldecanoate;stannane
CID 173438957
3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate
CID 91132998
tetradecyl 2-(2-oxo-2-tetradecoxyethoxy)acetate
CID 102048766
hexyl 2-(2-nonoxy-2-oxoethoxy)acetate
CID 91709730
2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]acetamide
CID 171838427

Frequently Asked Questions

What is the IUPAC name of decyl 2-[[2-(2-amino-2-oxoethoxy)ethanethioyl]amino]-3-sulfanylpropanoate?
The IUPAC name of decyl 2-[[2-(2-amino-2-oxoethoxy)ethanethioyl]amino]-3-sulfanylpropanoate (CID 139699102) is decyl 2-[[2-(2-amino-2-oxoethoxy)ethanethioyl]amino]-3-sulfanylpropanoate.
What is the SMILES notation for decyl 2-[[2-(2-amino-2-oxoethoxy)ethanethioyl]amino]-3-sulfanylpropanoate?
The canonical SMILES for decyl 2-[[2-(2-amino-2-oxoethoxy)ethanethioyl]amino]-3-sulfanylpropanoate is CCCCCCCCCCOC(=O)C(CS)NC(=S)COCC(N)=O.
What is the InChIKey of decyl 2-[[2-(2-amino-2-oxoethoxy)ethanethioyl]amino]-3-sulfanylpropanoate?
The InChIKey is DEPRJRXEVBPLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O4S2/c1-2-3-4-5-6-7-8-9-10-23-17(21)14(13-24)19-16(25)12-22-11-15(18)20/h14,24H,2-13H2,1H3,(H2,18,20)(H,19,25).
What are the key properties of decyl 2-[[2-(2-amino-2-oxoethoxy)ethanethioyl]amino]-3-sulfanylpropanoate?
decyl 2-[[2-(2-amino-2-oxoethoxy)ethanethioyl]amino]-3-sulfanylpropanoate has a molecular weight of 392.59 g/mol, XLogP of 2.39, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[[2-(2-amino-2-oxoethoxy)ethanethioyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 139699102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).