methyl 4-(ethylamino)-4-oxo-3-(pent-4-enylamino)butanoate

C12H22N2O3 — CID 129260481

IUPACmethyl 4-(ethylamino)-4-oxo-3-(pent-4-enylamino)butanoate
SMILESC=CCCCNC(CC(=O)OC)C(=O)NCC
InChIInChI=1S/C12H22N2O3/c1-4-6-7-8-14-10(9-11(15)17-3)12(16)13-5-2/h4,10,14H,1,5-9H2,2-3H3,(H,13,16)
InChIKeyYDPKASPDDSWLTR-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.61
Rot. Bonds9

About methyl 4-(ethylamino)-4-oxo-3-(pent-4-enylamino)butanoate

methyl 4-(ethylamino)-4-oxo-3-(pent-4-enylamino)butanoate (PubChem CID 129260481) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl 4-(ethylamino)-4-oxo-3-(pent-4-enylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(ethylamino)-4-oxo-3-(pent-4-enylamino)butanoate
PubChem CID129260481
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namemethyl 4-(ethylamino)-4-oxo-3-(pent-4-enylamino)butanoate
SMILESC=CCCCNC(CC(=O)OC)C(=O)NCC
InChIInChI=1S/C12H22N2O3/c1-4-6-7-8-14-10(9-11(15)17-3)12(16)13-5-2/h4,10,14H,1,5-9H2,2-3H3,(H,13,16)
InChIKeyYDPKASPDDSWLTR-UHFFFAOYSA-N
XLogP0.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(2-acetamidopent-4-enoylamino)butanoic acid
CID 58637736
Dimethyl 2-[2-(propanoylamino)pent-4-enoylamino]butanedioate
CID 58637742
Dimethyl 2-(2-aminopent-4-enoylamino)butanedioate
CID 58637745
Methyl 4-(ethylamino)-4-oxo-3-(pent-4-enoylamino)butanoate
CID 58637786
Dimethyl 2-[2-(methylamino)pent-4-enoylamino]butanedioate
CID 58637808
Methyl 4-(methylamino)-4-oxo-3-[[2-(pent-4-enoylamino)acetyl]amino]butanoate
CID 58730119
Methyl 4-(methylamino)-4-oxo-3-(pent-4-enoylamino)butanoate
CID 58730120
Methyl 3-(2-aminopent-4-enoylamino)propanoate
CID 58747518
methyl (3S)-3-(methylamino)-4-oxo-4-[[(2S)-1-oxo-3-(prop-1-enylamino)-1-(tritioamino)propan-2-yl]amino]butanoate
CID 59170601
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
CID 87118833
Methyl 3-[2-(propanoylamino)pent-4-enoylamino]propanoate
CID 88927886
Methyl 4-(ethylamino)-3-[methyl(pent-4-enoyl)amino]-4-oxobutanoate
CID 88927950

Frequently Asked Questions

What is the IUPAC name of methyl 4-(ethylamino)-4-oxo-3-(pent-4-enylamino)butanoate?
The IUPAC name of methyl 4-(ethylamino)-4-oxo-3-(pent-4-enylamino)butanoate (CID 129260481) is methyl 4-(ethylamino)-4-oxo-3-(pent-4-enylamino)butanoate.
What is the SMILES notation for methyl 4-(ethylamino)-4-oxo-3-(pent-4-enylamino)butanoate?
The canonical SMILES for methyl 4-(ethylamino)-4-oxo-3-(pent-4-enylamino)butanoate is C=CCCCNC(CC(=O)OC)C(=O)NCC.
What is the InChIKey of methyl 4-(ethylamino)-4-oxo-3-(pent-4-enylamino)butanoate?
The InChIKey is YDPKASPDDSWLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-4-6-7-8-14-10(9-11(15)17-3)12(16)13-5-2/h4,10,14H,1,5-9H2,2-3H3,(H,13,16).
What are the key properties of methyl 4-(ethylamino)-4-oxo-3-(pent-4-enylamino)butanoate?
methyl 4-(ethylamino)-4-oxo-3-(pent-4-enylamino)butanoate has a molecular weight of 242.32 g/mol, XLogP of 0.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(ethylamino)-4-oxo-3-(pent-4-enylamino)butanoate is sourced from PubChem (CID 129260481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).