2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl (E)-4-ethyl-2-methylhex-2-enoate

C19H33NO4S — CID 139469764

IUPAC2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl (E)-4-ethyl-2-methylhex-2-enoate
SMILESCCC(/C=C(\C)C(=O)OCCNC(=O)SCCC(=O)C(C)(C)C)CC
InChIInChI=1S/C19H33NO4S/c1-7-15(8-2)13-14(3)17(22)24-11-10-20-18(23)25-12-9-16(21)19(4,5)6/h13,15H,7-12H2,1-6H3,(H,20,23)/b14-13+
InChIKeyQSIAPAQSVLYJAD-BUHFOSPRSA-N
MW371.54 g/mol
LogP4.36
Rot. Bonds10

About 2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl (E)-4-ethyl-2-methylhex-2-enoate

2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl (E)-4-ethyl-2-methylhex-2-enoate (PubChem CID 139469764) has the molecular formula C19H33NO4S and a molecular weight of 371.54 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl (E)-4-ethyl-2-methylhex-2-enoate.

Molecular Properties

Compound Name2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl (E)-4-ethyl-2-methylhex-2-enoate
PubChem CID139469764
Molecular FormulaC19H33NO4S
Molecular Weight371.54 g/mol
Exact Mass371.21
IUPAC Name2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl (E)-4-ethyl-2-methylhex-2-enoate
SMILESCCC(/C=C(\C)C(=O)OCCNC(=O)SCCC(=O)C(C)(C)C)CC
InChIInChI=1S/C19H33NO4S/c1-7-15(8-2)13-14(3)17(22)24-11-10-20-18(23)25-12-9-16(21)19(4,5)6/h13,15H,7-12H2,1-6H3,(H,20,23)/b14-13+
InChIKeyQSIAPAQSVLYJAD-BUHFOSPRSA-N
XLogP4.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl 2-methylprop-2-enoate
CID 121300694
[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylsulfanyl]ethoxy]ethylsulfanyl]-4-oxobutyl] 2-methylprop-2-enoate
CID 161353590
2-(2,2-dimethylpropanoylamino)ethyl 2-methylprop-2-enoate
CID 90228448
2-(ethylsulfanylcarbonylamino)ethyl prop-2-enoate
CID 148821363
1-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-4,4-dimethylpentan-3-one
CID 118403333
propyl 4-amino-2-methylpent-2-enoate
CID 173339937
2-(methylsulfanylcarbonylamino)ethyl acetate
CID 123611249
propyl 4-bromo-2-methylbut-2-enoate
CID 173164924
2-[2-(2-acetyloxyethylamino)ethylamino]ethyl (Z)-2-methylpent-2-enoate
CID 163864906
ethyl (E,4S)-2-methyl-4-[tri(propan-2-yl)silyloxymethyl]hex-2-enoate
CID 101183701
N-[2-[2-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 158125954
2-(4,4-dimethyl-3-oxopentyl)sulfanyl-N'-(3-oxobutyl)butanediamide
CID 87103475

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl (E)-4-ethyl-2-methylhex-2-enoate?
The IUPAC name of 2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl (E)-4-ethyl-2-methylhex-2-enoate (CID 139469764) is 2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl (E)-4-ethyl-2-methylhex-2-enoate.
What is the SMILES notation for 2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl (E)-4-ethyl-2-methylhex-2-enoate?
The canonical SMILES for 2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl (E)-4-ethyl-2-methylhex-2-enoate is CCC(/C=C(\C)C(=O)OCCNC(=O)SCCC(=O)C(C)(C)C)CC.
What is the InChIKey of 2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl (E)-4-ethyl-2-methylhex-2-enoate?
The InChIKey is QSIAPAQSVLYJAD-BUHFOSPRSA-N. The full InChI is InChI=1S/C19H33NO4S/c1-7-15(8-2)13-14(3)17(22)24-11-10-20-18(23)25-12-9-16(21)19(4,5)6/h13,15H,7-12H2,1-6H3,(H,20,23)/b14-13+.
What are the key properties of 2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl (E)-4-ethyl-2-methylhex-2-enoate?
2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl (E)-4-ethyl-2-methylhex-2-enoate has a molecular weight of 371.54 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl (E)-4-ethyl-2-methylhex-2-enoate is sourced from PubChem (CID 139469764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).