1-(2-methylprop-2-enoylamino)butan-2-yl 3-oxopentanoate

C13H21NO4 — CID 87498653

IUPAC1-(2-methylprop-2-enoylamino)butan-2-yl 3-oxopentanoate
SMILESC=C(C)C(=O)NCC(CC)OC(=O)CC(=O)CC
InChIInChI=1S/C13H21NO4/c1-5-10(15)7-12(16)18-11(6-2)8-14-13(17)9(3)4/h11H,3,5-8H2,1-2,4H3,(H,14,17)
InChIKeyAMHLJCCFKBBSMG-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.37
Rot. Bonds8

About 1-(2-methylprop-2-enoylamino)butan-2-yl 3-oxopentanoate

1-(2-methylprop-2-enoylamino)butan-2-yl 3-oxopentanoate (PubChem CID 87498653) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-(2-methylprop-2-enoylamino)butan-2-yl 3-oxopentanoate.

Molecular Properties

Compound Name1-(2-methylprop-2-enoylamino)butan-2-yl 3-oxopentanoate
PubChem CID87498653
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name1-(2-methylprop-2-enoylamino)butan-2-yl 3-oxopentanoate
SMILESC=C(C)C(=O)NCC(CC)OC(=O)CC(=O)CC
InChIInChI=1S/C13H21NO4/c1-5-10(15)7-12(16)18-11(6-2)8-14-13(17)9(3)4/h11H,3,5-8H2,1-2,4H3,(H,14,17)
InChIKeyAMHLJCCFKBBSMG-UHFFFAOYSA-N
XLogP1.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-Methylprop-2-enoylamino)butyl 3-oxopentanoate
CID 21863300
2-(2-Methylprop-2-enoylamino)ethyl 3-oxobutanoate
CID 22183009
1-(2-Methylprop-2-enoylamino)propan-2-yl 3-oxoheptanoate
CID 53847728
1-(Prop-2-enoylamino)butan-2-yl 3-oxopentanoate
CID 53996731
2-(2-Methylprop-2-enoylamino)ethyl 3-oxopentanoate
CID 54548097
2-(Prop-2-enoylamino)ethyl 3-oxopentanoate
CID 54548249
4-(Prop-2-enoylamino)butyl 3-oxopentanoate
CID 57058394
[2-(2-Methylprop-2-enoylamino)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
CID 58695531
(2-Oxooxan-4-yl) 2-(2-methylprop-2-enoylamino)acetate
CID 89792553
1-(2-Methylprop-2-enoylamino)butyl 3-oxopentanoate
CID 140447532
Molecular hydrogen;(2-oxooxan-4-yl) 2-(2-methylprop-2-enoylamino)acetate
CID 144355604
2-(2-Methylprop-2-enoylamino)ethyl 4-oxopentanoate
CID 144788108

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enoylamino)butan-2-yl 3-oxopentanoate?
The IUPAC name of 1-(2-methylprop-2-enoylamino)butan-2-yl 3-oxopentanoate (CID 87498653) is 1-(2-methylprop-2-enoylamino)butan-2-yl 3-oxopentanoate.
What is the SMILES notation for 1-(2-methylprop-2-enoylamino)butan-2-yl 3-oxopentanoate?
The canonical SMILES for 1-(2-methylprop-2-enoylamino)butan-2-yl 3-oxopentanoate is C=C(C)C(=O)NCC(CC)OC(=O)CC(=O)CC.
What is the InChIKey of 1-(2-methylprop-2-enoylamino)butan-2-yl 3-oxopentanoate?
The InChIKey is AMHLJCCFKBBSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-10(15)7-12(16)18-11(6-2)8-14-13(17)9(3)4/h11H,3,5-8H2,1-2,4H3,(H,14,17).
What are the key properties of 1-(2-methylprop-2-enoylamino)butan-2-yl 3-oxopentanoate?
1-(2-methylprop-2-enoylamino)butan-2-yl 3-oxopentanoate has a molecular weight of 255.31 g/mol, XLogP of 1.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enoylamino)butan-2-yl 3-oxopentanoate is sourced from PubChem (CID 87498653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).