methyl 4-(methylamino)-4-oxo-3-[[2-(pent-4-enoylamino)acetyl]amino]butanoate

C13H21N3O5 — CID 58730119

IUPACmethyl 4-(methylamino)-4-oxo-3-[[2-(pent-4-enoylamino)acetyl]amino]butanoate
SMILESC=CCCC(=O)NCC(=O)NC(CC(=O)OC)C(=O)NC
InChIInChI=1S/C13H21N3O5/c1-4-5-6-10(17)15-8-11(18)16-9(13(20)14-2)7-12(19)21-3/h4,9H,1,5-8H2,2-3H3,(H,14,20)(H,15,17)(H,16,18)
InChIKeyUWURFDDGLZTNNO-UHFFFAOYSA-N
MW299.33 g/mol
LogP-1.14
Rot. Bonds9

About methyl 4-(methylamino)-4-oxo-3-[[2-(pent-4-enoylamino)acetyl]amino]butanoate

methyl 4-(methylamino)-4-oxo-3-[[2-(pent-4-enoylamino)acetyl]amino]butanoate (PubChem CID 58730119) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl 4-(methylamino)-4-oxo-3-[[2-(pent-4-enoylamino)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-(methylamino)-4-oxo-3-[[2-(pent-4-enoylamino)acetyl]amino]butanoate
PubChem CID58730119
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Namemethyl 4-(methylamino)-4-oxo-3-[[2-(pent-4-enoylamino)acetyl]amino]butanoate
SMILESC=CCCC(=O)NCC(=O)NC(CC(=O)OC)C(=O)NC
InChIInChI=1S/C13H21N3O5/c1-4-5-6-10(17)15-8-11(18)16-9(13(20)14-2)7-12(19)21-3/h4,9H,1,5-8H2,2-3H3,(H,14,20)(H,15,17)(H,16,18)
InChIKeyUWURFDDGLZTNNO-UHFFFAOYSA-N
XLogP-1.14
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(methylamino)-4-oxo-3-[[2-(pent-4-enoylamino)acetyl]amino]butanoate?
The IUPAC name of methyl 4-(methylamino)-4-oxo-3-[[2-(pent-4-enoylamino)acetyl]amino]butanoate (CID 58730119) is methyl 4-(methylamino)-4-oxo-3-[[2-(pent-4-enoylamino)acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-(methylamino)-4-oxo-3-[[2-(pent-4-enoylamino)acetyl]amino]butanoate?
The canonical SMILES for methyl 4-(methylamino)-4-oxo-3-[[2-(pent-4-enoylamino)acetyl]amino]butanoate is C=CCCC(=O)NCC(=O)NC(CC(=O)OC)C(=O)NC.
What is the InChIKey of methyl 4-(methylamino)-4-oxo-3-[[2-(pent-4-enoylamino)acetyl]amino]butanoate?
The InChIKey is UWURFDDGLZTNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-4-5-6-10(17)15-8-11(18)16-9(13(20)14-2)7-12(19)21-3/h4,9H,1,5-8H2,2-3H3,(H,14,20)(H,15,17)(H,16,18).
What are the key properties of methyl 4-(methylamino)-4-oxo-3-[[2-(pent-4-enoylamino)acetyl]amino]butanoate?
methyl 4-(methylamino)-4-oxo-3-[[2-(pent-4-enoylamino)acetyl]amino]butanoate has a molecular weight of 299.33 g/mol, XLogP of -1.14, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(methylamino)-4-oxo-3-[[2-(pent-4-enoylamino)acetyl]amino]butanoate is sourced from PubChem (CID 58730119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).