4-[3-[ethyl(methylsulfonyl)amino]propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

C12H22N2O5S — CID 76993147

IUPAC4-[3-[ethyl(methylsulfonyl)amino]propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCN(CCCNC(=O)C(C)=C(C)C(=O)O)S(C)(=O)=O
InChIInChI=1S/C12H22N2O5S/c1-5-14(20(4,18)19)8-6-7-13-11(15)9(2)10(3)12(16)17/h5-8H2,1-4H3,(H,13,15)(H,16,17)
InChIKeyHKUOAZKIPHATQK-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.20
Rot. Bonds8

About 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[3-[ethyl(methylsulfonyl)amino]propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76993147) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[3-[ethyl(methylsulfonyl)amino]propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76993147
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name4-[3-[ethyl(methylsulfonyl)amino]propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCN(CCCNC(=O)C(C)=C(C)C(=O)O)S(C)(=O)=O
InChIInChI=1S/C12H22N2O5S/c1-5-14(20(4,18)19)8-6-7-13-11(15)9(2)10(3)12(16)17/h5-8H2,1-4H3,(H,13,15)(H,16,17)
InChIKeyHKUOAZKIPHATQK-UHFFFAOYSA-N
XLogP0.20
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid 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 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76993147) is 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is CCN(CCCNC(=O)C(C)=C(C)C(=O)O)S(C)(=O)=O.
What is the InChIKey of 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is HKUOAZKIPHATQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-5-14(20(4,18)19)8-6-7-13-11(15)9(2)10(3)12(16)17/h5-8H2,1-4H3,(H,13,15)(H,16,17).
What are the key properties of 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[3-[ethyl(methylsulfonyl)amino]propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 306.38 g/mol, XLogP of 0.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[ethyl(methylsulfonyl)amino]propylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76993147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).