S-(2-acetamido-3-oxobutyl) 6-ethylidene-2,8-dimethyl-3-methylidenenon-4-enethioate

C20H31NO3S — CID 91473850

IUPACS-(2-acetamido-3-oxobutyl) 6-ethylidene-2,8-dimethyl-3-methylidenenon-4-enethioate
SMILESC=C(C=CC(=CC)CC(C)C)C(C)C(=O)SCC(NC(C)=O)C(C)=O
InChIInChI=1S/C20H31NO3S/c1-8-18(11-13(2)3)10-9-14(4)15(5)20(24)25-12-19(16(6)22)21-17(7)23/h8-10,13,15,19H,4,11-12H2,1-3,5-7H3,(H,21,23)
InChIKeyVZSDQNLCOPGPRP-UHFFFAOYSA-N
MW365.54 g/mol
LogP4.08
Rot. Bonds10

About S-(2-acetamido-3-oxobutyl) 6-ethylidene-2,8-dimethyl-3-methylidenenon-4-enethioate

S-(2-acetamido-3-oxobutyl) 6-ethylidene-2,8-dimethyl-3-methylidenenon-4-enethioate (PubChem CID 91473850) has the molecular formula C20H31NO3S and a molecular weight of 365.54 g/mol. Its IUPAC name is S-(2-acetamido-3-oxobutyl) 6-ethylidene-2,8-dimethyl-3-methylidenenon-4-enethioate.

Molecular Properties

Compound NameS-(2-acetamido-3-oxobutyl) 6-ethylidene-2,8-dimethyl-3-methylidenenon-4-enethioate
PubChem CID91473850
Molecular FormulaC20H31NO3S
Molecular Weight365.54 g/mol
Exact Mass365.20
IUPAC NameS-(2-acetamido-3-oxobutyl) 6-ethylidene-2,8-dimethyl-3-methylidenenon-4-enethioate
SMILESC=C(C=CC(=CC)CC(C)C)C(C)C(=O)SCC(NC(C)=O)C(C)=O
InChIInChI=1S/C20H31NO3S/c1-8-18(11-13(2)3)10-9-14(4)15(5)20(24)25-12-19(16(6)22)21-17(7)23/h8-10,13,15,19H,4,11-12H2,1-3,5-7H3,(H,21,23)
InChIKeyVZSDQNLCOPGPRP-UHFFFAOYSA-N
XLogP4.08
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3Z,5Z)-5-ethylidene-2,7-dimethylocta-1,3-diene
CID 143472729
2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid
CID 58429801
(2R)-2-acetamido-3-[(E)-4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-4-oxobut-2-enoyl]sulfanylpropanoic acid
CID 129026297
methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate
CID 167040629
S-(2-acetamido-3-amino-3-oxopropyl) ethanethioate
CID 21122768
(2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid
CID 139441407
ethyl (2R)-2-acetamido-3-[(2S)-2-amino-3-methylbutanoyl]sulfanylpropanoate;hydrochloride
CID 131734148
methyl 2-acetamido-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]propanoate
CID 21271292
4-methylsulfanyl-3-(prop-1-en-2-ylamino)butan-2-one
CID 20644504
S-(fluoromethyl) 2-acetamido-3-[[2-acetamido-3-(fluoromethylsulfanyl)-3-oxopropyl]disulfanyl]propanethioate
CID 53380509
N-[(2R)-1-hydroxy-3-oxobutan-2-yl]acetamide
CID 90242919
N-(4-oxo-1-sulfanylpentan-3-yl)acetamide
CID 59749671

Frequently Asked Questions

What is the IUPAC name of S-(2-acetamido-3-oxobutyl) 6-ethylidene-2,8-dimethyl-3-methylidenenon-4-enethioate?
The IUPAC name of S-(2-acetamido-3-oxobutyl) 6-ethylidene-2,8-dimethyl-3-methylidenenon-4-enethioate (CID 91473850) is S-(2-acetamido-3-oxobutyl) 6-ethylidene-2,8-dimethyl-3-methylidenenon-4-enethioate.
What is the SMILES notation for S-(2-acetamido-3-oxobutyl) 6-ethylidene-2,8-dimethyl-3-methylidenenon-4-enethioate?
The canonical SMILES for S-(2-acetamido-3-oxobutyl) 6-ethylidene-2,8-dimethyl-3-methylidenenon-4-enethioate is C=C(C=CC(=CC)CC(C)C)C(C)C(=O)SCC(NC(C)=O)C(C)=O.
What is the InChIKey of S-(2-acetamido-3-oxobutyl) 6-ethylidene-2,8-dimethyl-3-methylidenenon-4-enethioate?
The InChIKey is VZSDQNLCOPGPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3S/c1-8-18(11-13(2)3)10-9-14(4)15(5)20(24)25-12-19(16(6)22)21-17(7)23/h8-10,13,15,19H,4,11-12H2,1-3,5-7H3,(H,21,23).
What are the key properties of S-(2-acetamido-3-oxobutyl) 6-ethylidene-2,8-dimethyl-3-methylidenenon-4-enethioate?
S-(2-acetamido-3-oxobutyl) 6-ethylidene-2,8-dimethyl-3-methylidenenon-4-enethioate has a molecular weight of 365.54 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamido-3-oxobutyl) 6-ethylidene-2,8-dimethyl-3-methylidenenon-4-enethioate is sourced from PubChem (CID 91473850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).