4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-4-oxobut-2-enoic acid

C9H16N2O5S — CID 77008757

IUPAC4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-4-oxobut-2-enoic acid
SMILESCC(C)(CNC(=O)C=CC(=O)O)NS(C)(=O)=O
InChIInChI=1S/C9H16N2O5S/c1-9(2,11-17(3,15)16)6-10-7(12)4-5-8(13)14/h4-5,11H,6H2,1-3H3,(H,10,12)(H,13,14)
InChIKeyMJWDZMUXEROHRU-UHFFFAOYSA-N
MW264.30 g/mol
LogP-0.93
Rot. Bonds6

About 4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-4-oxobut-2-enoic acid

4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-4-oxobut-2-enoic acid (PubChem CID 77008757) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is 4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-4-oxobut-2-enoic acid
PubChem CID77008757
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-4-oxobut-2-enoic acid
SMILESCC(C)(CNC(=O)C=CC(=O)O)NS(C)(=O)=O
InChIInChI=1S/C9H16N2O5S/c1-9(2,11-17(3,15)16)6-10-7(12)4-5-8(13)14/h4-5,11H,6H2,1-3H3,(H,10,12)(H,13,14)
InChIKeyMJWDZMUXEROHRU-UHFFFAOYSA-N
XLogP-0.93
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-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-[[2-(methanesulfonamido)-2-methylpropyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-4-oxobut-2-enoic acid (CID 77008757) is 4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-4-oxobut-2-enoic acid is CC(C)(CNC(=O)C=CC(=O)O)NS(C)(=O)=O.
What is the InChIKey of 4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is MJWDZMUXEROHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-9(2,11-17(3,15)16)6-10-7(12)4-5-8(13)14/h4-5,11H,6H2,1-3H3,(H,10,12)(H,13,14).
What are the key properties of 4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-4-oxobut-2-enoic acid?
4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 264.30 g/mol, XLogP of -0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 77008757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).