methyl (Z)-2-acetamido-5-methylsulfanylpent-2-enoate

C9H15NO3S — CID 135083629

IUPACmethyl (Z)-2-acetamido-5-methylsulfanylpent-2-enoate
SMILESCOC(=O)/C(=C/CCSC)NC(C)=O
InChIInChI=1S/C9H15NO3S/c1-7(11)10-8(9(12)13-2)5-4-6-14-3/h5H,4,6H2,1-3H3,(H,10,11)/b8-5-
InChIKeyZJJPKDLIQXDOAC-YVMONPNESA-N
MW217.29 g/mol
LogP0.93
Rot. Bonds5

About methyl (Z)-2-acetamido-5-methylsulfanylpent-2-enoate

methyl (Z)-2-acetamido-5-methylsulfanylpent-2-enoate (PubChem CID 135083629) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is methyl (Z)-2-acetamido-5-methylsulfanylpent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-acetamido-5-methylsulfanylpent-2-enoate
PubChem CID135083629
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Namemethyl (Z)-2-acetamido-5-methylsulfanylpent-2-enoate
SMILESCOC(=O)/C(=C/CCSC)NC(C)=O
InChIInChI=1S/C9H15NO3S/c1-7(11)10-8(9(12)13-2)5-4-6-14-3/h5H,4,6H2,1-3H3,(H,10,11)/b8-5-
InChIKeyZJJPKDLIQXDOAC-YVMONPNESA-N
XLogP0.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-acetamido-5-methylhex-2-enoate
CID 101077092
(3-acetamido-4-methoxy-4-oxobut-2-enyl)-methylphosphinic acid
CID 88606475
methyl (Z)-2-acetamido-3-iodoprop-2-enoate
CID 15940885
methyl (2E)-2-acetamidopenta-2,4-dienoate
CID 101173964
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 14370745
methyl (Z)-2-acetamido-5-(7-cyclohexyl-7-phosphoniatricyclo[6.4.0.01,6]dodecan-7-yl)pent-2-enoate
CID 71172331
(E)-2-[(2,2-dimethylcyclopropanecarbonyl)amino]-5-methylsulfanylpent-2-enoic acid
CID 19878168
methyl (Z)-2-[(2-chloroacetyl)amino]hexadec-2-enoate
CID 110190847
methane;methyl (2Z)-2-acetamidopenta-2,4-dienoate;methyl 2-acetamidoprop-2-enoate
CID 143525335
methyl (Z)-2-formamidohex-2-enoate
CID 11571868
methyl (E)-2-acetamido-3-pyridin-4-ylprop-2-enoate
CID 121219344
methyl 2-formamido-7-oxohept-2-enoate
CID 175861184

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-acetamido-5-methylsulfanylpent-2-enoate?
The IUPAC name of methyl (Z)-2-acetamido-5-methylsulfanylpent-2-enoate (CID 135083629) is methyl (Z)-2-acetamido-5-methylsulfanylpent-2-enoate.
What is the SMILES notation for methyl (Z)-2-acetamido-5-methylsulfanylpent-2-enoate?
The canonical SMILES for methyl (Z)-2-acetamido-5-methylsulfanylpent-2-enoate is COC(=O)/C(=C/CCSC)NC(C)=O.
What is the InChIKey of methyl (Z)-2-acetamido-5-methylsulfanylpent-2-enoate?
The InChIKey is ZJJPKDLIQXDOAC-YVMONPNESA-N. The full InChI is InChI=1S/C9H15NO3S/c1-7(11)10-8(9(12)13-2)5-4-6-14-3/h5H,4,6H2,1-3H3,(H,10,11)/b8-5-.
What are the key properties of methyl (Z)-2-acetamido-5-methylsulfanylpent-2-enoate?
methyl (Z)-2-acetamido-5-methylsulfanylpent-2-enoate has a molecular weight of 217.29 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-acetamido-5-methylsulfanylpent-2-enoate is sourced from PubChem (CID 135083629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).