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

C14H23NO4S — CID 121300694

IUPAC2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)SCCC(=O)C(C)(C)C
InChIInChI=1S/C14H23NO4S/c1-10(2)12(17)19-8-7-15-13(18)20-9-6-11(16)14(3,4)5/h1,6-9H2,2-5H3,(H,15,18)
InChIKeyZMZIAEYPEORGOG-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.55
Rot. Bonds7

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

2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 121300694) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID121300694
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)SCCC(=O)C(C)(C)C
InChIInChI=1S/C14H23NO4S/c1-10(2)12(17)19-8-7-15-13(18)20-9-6-11(16)14(3,4)5/h1,6-9H2,2-5H3,(H,15,18)
InChIKeyZMZIAEYPEORGOG-UHFFFAOYSA-N
XLogP2.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.55
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 (E)-4-ethyl-2-methylhex-2-enoate
CID 139469764
[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-(carbonochloridoylamino)ethyl 2-methylprop-2-enoate
CID 18000331
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfanylcarbonylamino)ethyl 2-methylprop-2-enoate
CID 23324464
2-(methoxycarbonylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 158290359
2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl 2-methylprop-2-enoate
CID 91694697
3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propanoic acid
CID 88965929
2-(2-methoxypropanoylamino)ethyl 2-methylprop-2-enoate
CID 89184726
2-(2,2,4-trimethylpentan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 166881112
2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate
CID 123465925
2-(iodoamino)ethyl 2-methylprop-2-enoate
CID 144974054

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl 2-methylprop-2-enoate (CID 121300694) is 2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)SCCC(=O)C(C)(C)C.
What is the InChIKey of 2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is ZMZIAEYPEORGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-10(2)12(17)19-8-7-15-13(18)20-9-6-11(16)14(3,4)5/h1,6-9H2,2-5H3,(H,15,18).
What are the key properties of 2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl 2-methylprop-2-enoate?
2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 301.41 g/mol, XLogP of 2.55, 7 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 2-methylprop-2-enoate is sourced from PubChem (CID 121300694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).