S-(2-acetamidoethyl) 2,2,3,3-tetradeuterio-9-hydroxy-4,5-dioxododecanethioate

C16H27NO5S — CID 10569821

IUPACS-(2-acetamidoethyl) 2,2,3,3-tetradeuterio-9-hydroxy-4,5-dioxododecanethioate
SMILES[2H]C([2H])(C(=O)SCCNC(C)=O)C([2H])([2H])C(=O)C(=O)CCCC(O)CCC
InChIInChI=1S/C16H27NO5S/c1-3-5-13(19)6-4-7-14(20)15(21)8-9-16(22)23-11-10-17-12(2)18/h13,19H,3-11H2,1-2H3,(H,17,18)/i8D2,9D2
InChIKeyZSNKGGQKJFNWJP-LZMSFWOYSA-N
MW349.49 g/mol
LogP1.63
Rot. Bonds13

About S-(2-acetamidoethyl) 2,2,3,3-tetradeuterio-9-hydroxy-4,5-dioxododecanethioate

S-(2-acetamidoethyl) 2,2,3,3-tetradeuterio-9-hydroxy-4,5-dioxododecanethioate (PubChem CID 10569821) has the molecular formula C16H27NO5S and a molecular weight of 349.49 g/mol. Its IUPAC name is S-(2-acetamidoethyl) 2,2,3,3-tetradeuterio-9-hydroxy-4,5-dioxododecanethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) 2,2,3,3-tetradeuterio-9-hydroxy-4,5-dioxododecanethioate
PubChem CID10569821
Molecular FormulaC16H27NO5S
Molecular Weight349.49 g/mol
Exact Mass349.19
IUPAC NameS-(2-acetamidoethyl) 2,2,3,3-tetradeuterio-9-hydroxy-4,5-dioxododecanethioate
SMILES[2H]C([2H])(C(=O)SCCNC(C)=O)C([2H])([2H])C(=O)C(=O)CCCC(O)CCC
InChIInChI=1S/C16H27NO5S/c1-3-5-13(19)6-4-7-14(20)15(21)8-9-16(22)23-11-10-17-12(2)18/h13,19H,3-11H2,1-2H3,(H,17,18)/i8D2,9D2
InChIKeyZSNKGGQKJFNWJP-LZMSFWOYSA-N
XLogP1.63
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.49
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(2-acetamidoethyl) (E,3S)-3-hydroxyoct-4-enethioate
CID 56603558
S-(2-acetamidoethyl) 5-oxohexanethioate
CID 125498006
S-(2-acetamidoethyl) (213C)ethanethioate
CID 46188004
S-(2-acetamidoethyl) 8-aminooctanethioate
CID 155119307
(4R,8R)-undecane-4,8-diol
CID 101372142
N-[(2S)-2-hydroxyheptyl]acetamide
CID 11686981
N-(18-amino-7-hydroxyoctadecyl)acetamide
CID 175547048
5-hydroxyoctan-2-one
CID 54022064
S-(2-acetamidoethyl) (3S)-3-hydroxy-3-phenylpropanethioate
CID 10967487
S-(2-acetamidoethyl) 8-(methoxycarbonylamino)octanethioate
CID 123548904
sodium 15-hydroxyoctadecanoate
CID 101326210
potassium 15-hydroxyoctadecanoate
CID 101326197

Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) 2,2,3,3-tetradeuterio-9-hydroxy-4,5-dioxododecanethioate?
The IUPAC name of S-(2-acetamidoethyl) 2,2,3,3-tetradeuterio-9-hydroxy-4,5-dioxododecanethioate (CID 10569821) is S-(2-acetamidoethyl) 2,2,3,3-tetradeuterio-9-hydroxy-4,5-dioxododecanethioate.
What is the SMILES notation for S-(2-acetamidoethyl) 2,2,3,3-tetradeuterio-9-hydroxy-4,5-dioxododecanethioate?
The canonical SMILES for S-(2-acetamidoethyl) 2,2,3,3-tetradeuterio-9-hydroxy-4,5-dioxododecanethioate is [2H]C([2H])(C(=O)SCCNC(C)=O)C([2H])([2H])C(=O)C(=O)CCCC(O)CCC.
What is the InChIKey of S-(2-acetamidoethyl) 2,2,3,3-tetradeuterio-9-hydroxy-4,5-dioxododecanethioate?
The InChIKey is ZSNKGGQKJFNWJP-LZMSFWOYSA-N. The full InChI is InChI=1S/C16H27NO5S/c1-3-5-13(19)6-4-7-14(20)15(21)8-9-16(22)23-11-10-17-12(2)18/h13,19H,3-11H2,1-2H3,(H,17,18)/i8D2,9D2.
What are the key properties of S-(2-acetamidoethyl) 2,2,3,3-tetradeuterio-9-hydroxy-4,5-dioxododecanethioate?
S-(2-acetamidoethyl) 2,2,3,3-tetradeuterio-9-hydroxy-4,5-dioxododecanethioate has a molecular weight of 349.49 g/mol, XLogP of 1.63, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) 2,2,3,3-tetradeuterio-9-hydroxy-4,5-dioxododecanethioate is sourced from PubChem (CID 10569821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).