1-amino-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid

C13H20N2O6S — CID 130281954

IUPAC1-amino-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid
SMILESCC(C)(CC(C)(C)N1C(=O)C=CC1=O)C(C(N)=O)S(=O)(=O)O
InChIInChI=1S/C13H20N2O6S/c1-12(2,10(11(14)18)22(19,20)21)7-13(3,4)15-8(16)5-6-9(15)17/h5-6,10H,7H2,1-4H3,(H2,14,18)(H,19,20,21)
InChIKeyUHJNEWRVSPBRKQ-UHFFFAOYSA-N
MW332.38 g/mol
LogP-0.15
Rot. Bonds6

About 1-amino-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid

1-amino-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid (PubChem CID 130281954) has the molecular formula C13H20N2O6S and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-amino-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid
PubChem CID130281954
Molecular FormulaC13H20N2O6S
Molecular Weight332.38 g/mol
Exact Mass332.10
IUPAC Name1-amino-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid
SMILESCC(C)(CC(C)(C)N1C(=O)C=CC1=O)C(C(N)=O)S(=O)(=O)O
InChIInChI=1S/C13H20N2O6S/c1-12(2,10(11(14)18)22(19,20)21)7-13(3,4)15-8(16)5-6-9(15)17/h5-6,10H,7H2,1-4H3,(H2,14,18)(H,19,20,21)
InChIKeyUHJNEWRVSPBRKQ-UHFFFAOYSA-N
XLogP-0.15
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-amino-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-(2,5-dioxopyrrol-1-yl)-1-methoxy-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid
CID 88855994
formaldehyde;thiohydroxylamine;1-(2,4,4-trimethylpentan-2-yl)pyrrole-2,5-dione
CID 165141180
1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-3,3,4-trimethyl-1-oxopentane-2-sulfonic acid
CID 163884657
5-[2-(2,5-dioxopyrrol-1-yl)-2-methylpropoxy]-1-[3-hydroxypropanoyl(methyl)amino]oxy-3,3,4,4,5-pentamethyl-1-oxohexane-2-sulfonic acid
CID 129196550
5-amino-3,3,5-trimethyl-2-sulfohexanoic acid
CID 129196555
4-(2,5-dioxopyrrol-1-yl)-4-methylpentanoic acid
CID 62044403
actinium;carbanide;ethane;sulfane;1-(2,4,4-trimethyl-5-oxopentan-2-yl)pyrrole-2,5-dione
CID 153336723
1-(4-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione;3,3,5,5,6-pentamethylhept-1-yne
CID 162524658
6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-propylhexanamide
CID 70965533
1-[5-(4-acetylpiperazin-1-yl)-2,4,4-trimethyl-5-oxopentan-2-yl]-5-methylidenepyrrol-2-one
CID 130361247
1-(2-methylnonadecan-2-yl)pyrrole-2,5-dione
CID 139640710
1-(5-amino-3,5-dimethylhexan-3-yl)pyrrole-2,5-dione
CID 166780503

Frequently Asked Questions

What is the IUPAC name of 1-amino-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid?
The IUPAC name of 1-amino-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid (CID 130281954) is 1-amino-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid.
What is the SMILES notation for 1-amino-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid?
The canonical SMILES for 1-amino-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid is CC(C)(CC(C)(C)N1C(=O)C=CC1=O)C(C(N)=O)S(=O)(=O)O.
What is the InChIKey of 1-amino-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid?
The InChIKey is UHJNEWRVSPBRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O6S/c1-12(2,10(11(14)18)22(19,20)21)7-13(3,4)15-8(16)5-6-9(15)17/h5-6,10H,7H2,1-4H3,(H2,14,18)(H,19,20,21).
What are the key properties of 1-amino-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid?
1-amino-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid has a molecular weight of 332.38 g/mol, XLogP of -0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid is sourced from PubChem (CID 130281954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).