2-ethyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid

C12H21NO3 — CID 75496199

IUPAC2-ethyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)C=C(C)C)C(=O)O
InChIInChI=1S/C12H21NO3/c1-5-12(6-2,11(15)16)8-13-10(14)7-9(3)4/h7H,5-6,8H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyNOOGVIZYMAGXSZ-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.96
Rot. Bonds6

About 2-ethyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid

2-ethyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid (PubChem CID 75496199) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-ethyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid
PubChem CID75496199
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-ethyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)C=C(C)C)C(=O)O
InChIInChI=1S/C12H21NO3/c1-5-12(6-2,11(15)16)8-13-10(14)7-9(3)4/h7H,5-6,8H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyNOOGVIZYMAGXSZ-UHFFFAOYSA-N
XLogP1.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid (CID 75496199) is 2-ethyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid is CCC(CC)(CNC(=O)C=C(C)C)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid?
The InChIKey is NOOGVIZYMAGXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-12(6-2,11(15)16)8-13-10(14)7-9(3)4/h7H,5-6,8H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 2-ethyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid?
2-ethyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(3-methylbut-2-enoylamino)methyl]butanoic acid is sourced from PubChem (CID 75496199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).