3-[4-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]phenyl]propanoic acid

C17H21NO5S — CID 120687981

IUPAC3-[4-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)C2CC23CCS(=O)(=O)CC3)cc1
InChIInChI=1S/C17H21NO5S/c19-15(20)6-3-12-1-4-13(5-2-12)18-16(21)14-11-17(14)7-9-24(22,23)10-8-17/h1-2,4-5,14H,3,6-11H2,(H,18,21)(H,19,20)
InChIKeyVEZUWMOQDXIKOH-UHFFFAOYSA-N
MW351.42 g/mol
LogP1.86
Rot. Bonds5

About 3-[4-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]phenyl]propanoic acid

3-[4-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]phenyl]propanoic acid (PubChem CID 120687981) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is 3-[4-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]phenyl]propanoic acid
PubChem CID120687981
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name3-[4-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)C2CC23CCS(=O)(=O)CC3)cc1
InChIInChI=1S/C17H21NO5S/c19-15(20)6-3-12-1-4-13(5-2-12)18-16(21)14-11-17(14)7-9-24(22,23)10-8-17/h1-2,4-5,14H,3,6-11H2,(H,18,21)(H,19,20)
InChIKeyVEZUWMOQDXIKOH-UHFFFAOYSA-N
XLogP1.86
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]phenyl]propanoic 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

3-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]propanoic acid
CID 99819377
2-[4-(spiro[2.2]pentane-2-carbonylamino)phenoxy]acetic acid
CID 122108484
2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)-(2-phenylethyl)amino]acetic acid
CID 120690016
N-(4-acetamidophenyl)spiro[2.3]hexane-2-carboxamide
CID 56689692
3-[4-(carboniodidoylamino)phenyl]propanoic acid
CID 145154280
3-[4-(1-adamantylcarbamoylamino)phenyl]propanoic acid
CID 11595336
3-[4-(oxane-2-carbonylamino)phenyl]propanoic acid
CID 115339436
4-[benzyl-(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]butanoic acid
CID 120689618
3-[4-[[(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]phenyl]propanoic acid
CID 98870422
N-(4-cyanophenyl)spiro[2.5]octane-2-carboxamide
CID 155221361
3-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid
CID 119252241
N-pyridin-4-ylspiro[2.5]octane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 171686481

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]phenyl]propanoic acid (CID 120687981) is 3-[4-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]phenyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)C2CC23CCS(=O)(=O)CC3)cc1.
What is the InChIKey of 3-[4-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is VEZUWMOQDXIKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S/c19-15(20)6-3-12-1-4-13(5-2-12)18-16(21)14-11-17(14)7-9-24(22,23)10-8-17/h1-2,4-5,14H,3,6-11H2,(H,18,21)(H,19,20).
What are the key properties of 3-[4-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]phenyl]propanoic acid?
3-[4-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 351.42 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 120687981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).