[methyl(4-oxobutanoyl)amino] 4-[[(Z)-but-2-enoyl]-formylamino]butanoate

C14H20N2O6 — CID 155444709

IUPAC[methyl(4-oxobutanoyl)amino] 4-[[(Z)-but-2-enoyl]-formylamino]butanoate
SMILESC/C=C\C(=O)N(C=O)CCCC(=O)ON(C)C(=O)CCC=O
InChIInChI=1S/C14H20N2O6/c1-3-6-13(20)16(11-18)9-4-8-14(21)22-15(2)12(19)7-5-10-17/h3,6,10-11H,4-5,7-9H2,1-2H3/b6-3-
InChIKeyPQLFIFZBIKDTQK-UTCJRWHESA-N
MW312.32 g/mol
LogP0.22
Rot. Bonds9

About [methyl(4-oxobutanoyl)amino] 4-[[(Z)-but-2-enoyl]-formylamino]butanoate

[methyl(4-oxobutanoyl)amino] 4-[[(Z)-but-2-enoyl]-formylamino]butanoate (PubChem CID 155444709) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is [methyl(4-oxobutanoyl)amino] 4-[[(Z)-but-2-enoyl]-formylamino]butanoate.

Molecular Properties

Compound Name[methyl(4-oxobutanoyl)amino] 4-[[(Z)-but-2-enoyl]-formylamino]butanoate
PubChem CID155444709
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name[methyl(4-oxobutanoyl)amino] 4-[[(Z)-but-2-enoyl]-formylamino]butanoate
SMILESC/C=C\C(=O)N(C=O)CCCC(=O)ON(C)C(=O)CCC=O
InChIInChI=1S/C14H20N2O6/c1-3-6-13(20)16(11-18)9-4-8-14(21)22-15(2)12(19)7-5-10-17/h3,6,10-11H,4-5,7-9H2,1-2H3/b6-3-
InChIKeyPQLFIFZBIKDTQK-UTCJRWHESA-N
XLogP0.22
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [methyl(4-oxobutanoyl)amino] 4-[[(Z)-but-2-enoyl]-formylamino]butanoate with MolForge

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Related Compounds

(4-oxobutanoylamino) 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate
CID 87534030
[Formyl(propanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 88583228
[Methyl(4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)acetate
CID 89150559
(4-Oxobutanoylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 89253648
[acetyl(propanoyl)amino] 4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butanoate
CID 126589420
(2,5-dioxopyrrolidin-1-yl) 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate
CID 134255878
(2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-but-2-enoyl]-formylamino]propanoate
CID 134467209
3-(2,5-dioxopyrrol-1-yl)propanal;N-methoxy-N-methyl-4-oxobutanamide
CID 142465060
[methyl(4-oxobutanoyl)amino] 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate
CID 142543352
[Methyl(4-oxobutanoyl)amino] 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 144265351
ethane;[methyl(4-oxobutanoyl)amino] acetate;1-methyl-2H-pyrrol-5-one
CID 144648049
[methyl(4-oxobutanoyl)amino] formate;(Z)-N-methyl-4-oxo-N-propylbut-2-enamide
CID 144980202

Frequently Asked Questions

What is the IUPAC name of [methyl(4-oxobutanoyl)amino] 4-[[(Z)-but-2-enoyl]-formylamino]butanoate?
The IUPAC name of [methyl(4-oxobutanoyl)amino] 4-[[(Z)-but-2-enoyl]-formylamino]butanoate (CID 155444709) is [methyl(4-oxobutanoyl)amino] 4-[[(Z)-but-2-enoyl]-formylamino]butanoate.
What is the SMILES notation for [methyl(4-oxobutanoyl)amino] 4-[[(Z)-but-2-enoyl]-formylamino]butanoate?
The canonical SMILES for [methyl(4-oxobutanoyl)amino] 4-[[(Z)-but-2-enoyl]-formylamino]butanoate is C/C=C\C(=O)N(C=O)CCCC(=O)ON(C)C(=O)CCC=O.
What is the InChIKey of [methyl(4-oxobutanoyl)amino] 4-[[(Z)-but-2-enoyl]-formylamino]butanoate?
The InChIKey is PQLFIFZBIKDTQK-UTCJRWHESA-N. The full InChI is InChI=1S/C14H20N2O6/c1-3-6-13(20)16(11-18)9-4-8-14(21)22-15(2)12(19)7-5-10-17/h3,6,10-11H,4-5,7-9H2,1-2H3/b6-3-.
What are the key properties of [methyl(4-oxobutanoyl)amino] 4-[[(Z)-but-2-enoyl]-formylamino]butanoate?
[methyl(4-oxobutanoyl)amino] 4-[[(Z)-but-2-enoyl]-formylamino]butanoate has a molecular weight of 312.32 g/mol, XLogP of 0.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(4-oxobutanoyl)amino] 4-[[(Z)-but-2-enoyl]-formylamino]butanoate is sourced from PubChem (CID 155444709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).