2-[2-[3-(2-oxopyrrolidin-1-yl)pent-3-en-2-ylsulfanyl]propanoylamino]ethyl 2-methylprop-2-enoate

C18H28N2O4S — CID 89003596

IUPAC2-[2-[3-(2-oxopyrrolidin-1-yl)pent-3-en-2-ylsulfanyl]propanoylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)C(C)SC(C)C(=CC)N1CCCC1=O
InChIInChI=1S/C18H28N2O4S/c1-6-15(20-10-7-8-16(20)21)13(4)25-14(5)17(22)19-9-11-24-18(23)12(2)3/h6,13-14H,2,7-11H2,1,3-5H3,(H,19,22)
InChIKeySJZVROOMESOCMF-UHFFFAOYSA-N
MW368.50 g/mol
LogP2.26
Rot. Bonds9

About 2-[2-[3-(2-oxopyrrolidin-1-yl)pent-3-en-2-ylsulfanyl]propanoylamino]ethyl 2-methylprop-2-enoate

2-[2-[3-(2-oxopyrrolidin-1-yl)pent-3-en-2-ylsulfanyl]propanoylamino]ethyl 2-methylprop-2-enoate (PubChem CID 89003596) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-[2-[3-(2-oxopyrrolidin-1-yl)pent-3-en-2-ylsulfanyl]propanoylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[3-(2-oxopyrrolidin-1-yl)pent-3-en-2-ylsulfanyl]propanoylamino]ethyl 2-methylprop-2-enoate
PubChem CID89003596
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name2-[2-[3-(2-oxopyrrolidin-1-yl)pent-3-en-2-ylsulfanyl]propanoylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)C(C)SC(C)C(=CC)N1CCCC1=O
InChIInChI=1S/C18H28N2O4S/c1-6-15(20-10-7-8-16(20)21)13(4)25-14(5)17(22)19-9-11-24-18(23)12(2)3/h6,13-14H,2,7-11H2,1,3-5H3,(H,19,22)
InChIKeySJZVROOMESOCMF-UHFFFAOYSA-N
XLogP2.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.26
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'}

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Related Compounds

molecular hydrogen;2-[(2-oxoazocane-1-carbonyl)amino]ethyl 2-methylprop-2-enoate
CID 145345564
2-[3-[[1-amino-2,2,3,3-tetramethyl-4-(2-oxopyrrolidin-1-yl)hex-4-enylidene]amino]propanoylamino]ethyl 2-methylprop-2-enoate
CID 89256551
2-[3-[4-formamido-2-(2-oxopyrrolidin-1-yl)pentyl]sulfanylpropanoylamino]ethyl 2-methylprop-2-enoate
CID 58875509
2-(2-methoxypropanoylamino)ethyl 2-methylprop-2-enoate
CID 89184726
2-[3-(2-oxopyrrolidin-1-yl)propoxy]ethyl 2-methylprop-2-enoate
CID 139715962
2-(2-methoxybutanoylamino)ethyl 2-methylprop-2-enoate
CID 166937691
2-(2,2-dimethylpropanoylamino)ethyl 2-methylprop-2-enoate
CID 90228448
2-(carbonochloridoylamino)ethyl 2-methylprop-2-enoate
CID 18000331
5-(2-oxopyrrolidin-1-yl)pentoxymethyl 2-methylprop-2-enoate
CID 139715946
2-[2-[2-methyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]propyl]sulfanylethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 89211760
methyl 2-methylprop-2-enoate;1-methylpyrrolidin-2-one
CID 172712369
2-[(1-methylcyclopentyl)oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 118257839

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-oxopyrrolidin-1-yl)pent-3-en-2-ylsulfanyl]propanoylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[3-(2-oxopyrrolidin-1-yl)pent-3-en-2-ylsulfanyl]propanoylamino]ethyl 2-methylprop-2-enoate (CID 89003596) is 2-[2-[3-(2-oxopyrrolidin-1-yl)pent-3-en-2-ylsulfanyl]propanoylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[3-(2-oxopyrrolidin-1-yl)pent-3-en-2-ylsulfanyl]propanoylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[3-(2-oxopyrrolidin-1-yl)pent-3-en-2-ylsulfanyl]propanoylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)C(C)SC(C)C(=CC)N1CCCC1=O.
What is the InChIKey of 2-[2-[3-(2-oxopyrrolidin-1-yl)pent-3-en-2-ylsulfanyl]propanoylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is SJZVROOMESOCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-6-15(20-10-7-8-16(20)21)13(4)25-14(5)17(22)19-9-11-24-18(23)12(2)3/h6,13-14H,2,7-11H2,1,3-5H3,(H,19,22).
What are the key properties of 2-[2-[3-(2-oxopyrrolidin-1-yl)pent-3-en-2-ylsulfanyl]propanoylamino]ethyl 2-methylprop-2-enoate?
2-[2-[3-(2-oxopyrrolidin-1-yl)pent-3-en-2-ylsulfanyl]propanoylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 368.50 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2-oxopyrrolidin-1-yl)pent-3-en-2-ylsulfanyl]propanoylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 89003596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).