2-methylpropyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate

C14H25NO3 — CID 91698356

IUPAC2-methylpropyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate
SMILESCC(C)=CC(=O)NC(C(=O)OCC(C)C)C(C)C
InChIInChI=1S/C14H25NO3/c1-9(2)7-12(16)15-13(11(5)6)14(17)18-8-10(3)4/h7,10-11,13H,8H2,1-6H3,(H,15,16)
InChIKeyRGZHFAFXRZUHEO-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.29
Rot. Bonds6

About 2-methylpropyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate

2-methylpropyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate (PubChem CID 91698356) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-methylpropyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate.

Molecular Properties

Compound Name2-methylpropyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate
PubChem CID91698356
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name2-methylpropyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate
SMILESCC(C)=CC(=O)NC(C(=O)OCC(C)C)C(C)C
InChIInChI=1S/C14H25NO3/c1-9(2)7-12(16)15-13(11(5)6)14(17)18-8-10(3)4/h7,10-11,13H,8H2,1-6H3,(H,15,16)
InChIKeyRGZHFAFXRZUHEO-UHFFFAOYSA-N
XLogP2.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate?
The IUPAC name of 2-methylpropyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate (CID 91698356) is 2-methylpropyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate.
What is the SMILES notation for 2-methylpropyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate?
The canonical SMILES for 2-methylpropyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate is CC(C)=CC(=O)NC(C(=O)OCC(C)C)C(C)C.
What is the InChIKey of 2-methylpropyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate?
The InChIKey is RGZHFAFXRZUHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-9(2)7-12(16)15-13(11(5)6)14(17)18-8-10(3)4/h7,10-11,13H,8H2,1-6H3,(H,15,16).
What are the key properties of 2-methylpropyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate?
2-methylpropyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate has a molecular weight of 255.36 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-methyl-2-(3-methylbut-2-enoylamino)butanoate is sourced from PubChem (CID 91698356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).