2-[(1,1-dioxothiolan-3-yl)-(3,3,5-trimethylcyclohexyl)amino]acetic acid

C15H27NO4S — CID 65059684

IUPAC2-[(1,1-dioxothiolan-3-yl)-(3,3,5-trimethylcyclohexyl)amino]acetic acid
SMILESCC1CC(N(CC(=O)O)C2CCS(=O)(=O)C2)CC(C)(C)C1
InChIInChI=1S/C15H27NO4S/c1-11-6-13(8-15(2,3)7-11)16(9-14(17)18)12-4-5-21(19,20)10-12/h11-13H,4-10H2,1-3H3,(H,17,18)
InChIKeyYXYRGCARIRSMTF-UHFFFAOYSA-N
MW317.45 g/mol
LogP1.77
Rot. Bonds4

About 2-[(1,1-dioxothiolan-3-yl)-(3,3,5-trimethylcyclohexyl)amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-(3,3,5-trimethylcyclohexyl)amino]acetic acid (PubChem CID 65059684) has the molecular formula C15H27NO4S and a molecular weight of 317.45 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(3,3,5-trimethylcyclohexyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(3,3,5-trimethylcyclohexyl)amino]acetic acid
PubChem CID65059684
Molecular FormulaC15H27NO4S
Molecular Weight317.45 g/mol
Exact Mass317.17
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(3,3,5-trimethylcyclohexyl)amino]acetic acid
SMILESCC1CC(N(CC(=O)O)C2CCS(=O)(=O)C2)CC(C)(C)C1
InChIInChI=1S/C15H27NO4S/c1-11-6-13(8-15(2,3)7-11)16(9-14(17)18)12-4-5-21(19,20)10-12/h11-13H,4-10H2,1-3H3,(H,17,18)
InChIKeyYXYRGCARIRSMTF-UHFFFAOYSA-N
XLogP1.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1,1-dioxothiolan-3-yl)-(3,3,5-trimethylcyclohexyl)amino]acetic acid with MolForge

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Related Compounds

2-[(3,3-dimethylcyclopentyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 80699836
2-[(1,1-dioxothiolan-3-yl)-(1-methylpiperidin-4-yl)amino]acetic acid
CID 65059016
2-[(1,1-dioxothiolan-3-yl)-(5-methylthiolan-3-yl)amino]acetic acid
CID 79949116
2-[cyclopropylmethyl-(3,3,5-trimethylcyclohexyl)amino]acetic acid
CID 65054464
2-[(1,1-dioxothiolan-3-yl)-(4-propan-2-ylcyclohexyl)amino]acetic acid
CID 65059686
2-[(1,1-dioxothiolan-3-yl)-(1-ethylpiperidin-4-yl)amino]acetic acid
CID 65059637
2-[(2,3-dimethylcyclohexyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059681
2-[(2,2-dimethylcyclopropanecarbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 107000342
2-[prop-2-ynyl-(3,3,5-trimethylcyclohexyl)amino]acetic acid
CID 79283565
2-[(1,1-dioxothiolan-3-yl)-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]acetic acid
CID 66475695
2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-3-enyl)amino]acetic acid
CID 114473118
3-[tert-butyl-(3,3,5-trimethylcyclohexyl)amino]propanoic acid
CID 65058519

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(3,3,5-trimethylcyclohexyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(3,3,5-trimethylcyclohexyl)amino]acetic acid (CID 65059684) is 2-[(1,1-dioxothiolan-3-yl)-(3,3,5-trimethylcyclohexyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(3,3,5-trimethylcyclohexyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(3,3,5-trimethylcyclohexyl)amino]acetic acid is CC1CC(N(CC(=O)O)C2CCS(=O)(=O)C2)CC(C)(C)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(3,3,5-trimethylcyclohexyl)amino]acetic acid?
The InChIKey is YXYRGCARIRSMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4S/c1-11-6-13(8-15(2,3)7-11)16(9-14(17)18)12-4-5-21(19,20)10-12/h11-13H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(3,3,5-trimethylcyclohexyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(3,3,5-trimethylcyclohexyl)amino]acetic acid has a molecular weight of 317.45 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(3,3,5-trimethylcyclohexyl)amino]acetic acid is sourced from PubChem (CID 65059684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).