(2S)-2-[[(E)-but-2-enoyl]-ethylamino]-N,N-dimethylbutanamide

C12H22N2O2 — CID 76956972

IUPAC(2S)-2-[[(E)-but-2-enoyl]-ethylamino]-N,N-dimethylbutanamide
SMILESC/C=C/C(=O)N(CC)[C@@H](CC)C(=O)N(C)C
InChIInChI=1S/C12H22N2O2/c1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9-10H,7-8H2,1-5H3/b9-6+/t10-/m0/s1
InChIKeyLSAMUAYPDHUBQD-ZKXNXJMVSA-N
MW226.32 g/mol
LogP1.28
Rot. Bonds5

About (2S)-2-[[(E)-but-2-enoyl]-ethylamino]-N,N-dimethylbutanamide

(2S)-2-[[(E)-but-2-enoyl]-ethylamino]-N,N-dimethylbutanamide (PubChem CID 76956972) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2S)-2-[[(E)-but-2-enoyl]-ethylamino]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(E)-but-2-enoyl]-ethylamino]-N,N-dimethylbutanamide
PubChem CID76956972
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name(2S)-2-[[(E)-but-2-enoyl]-ethylamino]-N,N-dimethylbutanamide
SMILESC/C=C/C(=O)N(CC)[C@@H](CC)C(=O)N(C)C
InChIInChI=1S/C12H22N2O2/c1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9-10H,7-8H2,1-5H3/b9-6+/t10-/m0/s1
InChIKeyLSAMUAYPDHUBQD-ZKXNXJMVSA-N
XLogP1.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(E)-but-2-enoyl]-ethylamino]-N,N-dimethylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-but-2-enoyl]-ethylamino]-N,N-dimethylbutanamide?
The IUPAC name of (2S)-2-[[(E)-but-2-enoyl]-ethylamino]-N,N-dimethylbutanamide (CID 76956972) is (2S)-2-[[(E)-but-2-enoyl]-ethylamino]-N,N-dimethylbutanamide.
What is the SMILES notation for (2S)-2-[[(E)-but-2-enoyl]-ethylamino]-N,N-dimethylbutanamide?
The canonical SMILES for (2S)-2-[[(E)-but-2-enoyl]-ethylamino]-N,N-dimethylbutanamide is C/C=C/C(=O)N(CC)[C@@H](CC)C(=O)N(C)C.
What is the InChIKey of (2S)-2-[[(E)-but-2-enoyl]-ethylamino]-N,N-dimethylbutanamide?
The InChIKey is LSAMUAYPDHUBQD-ZKXNXJMVSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9-10H,7-8H2,1-5H3/b9-6+/t10-/m0/s1.
What are the key properties of (2S)-2-[[(E)-but-2-enoyl]-ethylamino]-N,N-dimethylbutanamide?
(2S)-2-[[(E)-but-2-enoyl]-ethylamino]-N,N-dimethylbutanamide has a molecular weight of 226.32 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-but-2-enoyl]-ethylamino]-N,N-dimethylbutanamide is sourced from PubChem (CID 76956972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).