2-[(2,3-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid

C14H25NO4S — CID 65059681

IUPAC2-[(2,3-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCC1CCCC(N(CC(=O)O)C2CCS(=O)(=O)C2)C1C
InChIInChI=1S/C14H25NO4S/c1-10-4-3-5-13(11(10)2)15(8-14(16)17)12-6-7-20(18,19)9-12/h10-13H,3-9H2,1-2H3,(H,16,17)
InChIKeyUZKHDEMRLSSBLS-UHFFFAOYSA-N
MW303.42 g/mol
LogP1.38
Rot. Bonds4

About 2-[(2,3-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid

2-[(2,3-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 65059681) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is 2-[(2,3-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2,3-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID65059681
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Name2-[(2,3-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCC1CCCC(N(CC(=O)O)C2CCS(=O)(=O)C2)C1C
InChIInChI=1S/C14H25NO4S/c1-10-4-3-5-13(11(10)2)15(8-14(16)17)12-6-7-20(18,19)9-12/h10-13H,3-9H2,1-2H3,(H,16,17)
InChIKeyUZKHDEMRLSSBLS-UHFFFAOYSA-N
XLogP1.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2,3-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid with MolForge

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-(4-propan-2-ylcyclohexyl)amino]acetic acid
CID 65059686
2-[(1,1-dioxothiolan-3-yl)-(1-methylpiperidin-4-yl)amino]acetic acid
CID 65059016
2-[(3,3-dimethylcyclopentyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 80699836
2-[(1,1-dioxothiolan-3-yl)-(3,3,5-trimethylcyclohexyl)amino]acetic acid
CID 65059684
2-[(1,1-dioxothiolan-3-yl)-(1-ethylpiperidin-4-yl)amino]acetic acid
CID 65059637
2-[(1,1-dioxothiolan-3-yl)-(5-methylthiolan-3-yl)amino]acetic acid
CID 79949116
2-[cyclobutylmethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65459687
2-[2,3-dihydro-1H-inden-1-yl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059735
2-[but-2-ynyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 62312163
2-[cyclopentyl-(2,4,4-trimethylcyclohexyl)amino]acetic acid
CID 81313655
2-[(1,1-dioxothiolan-3-yl)-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]acetic acid
CID 66475695
2-[cyclobutyl-(1,1-dioxothiolan-3-yl)amino]ethanol
CID 102870203

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[(2,3-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 65059681) is 2-[(2,3-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[(2,3-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[(2,3-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid is CC1CCCC(N(CC(=O)O)C2CCS(=O)(=O)C2)C1C.
What is the InChIKey of 2-[(2,3-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is UZKHDEMRLSSBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-10-4-3-5-13(11(10)2)15(8-14(16)17)12-6-7-20(18,19)9-12/h10-13H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2,3-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[(2,3-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 303.42 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 65059681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).