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

C12H21NO4S — CID 60838201

IUPAC2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESO=C(O)CN(C1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO4S/c14-12(15)8-13(10-4-2-1-3-5-10)11-6-7-18(16,17)9-11/h10-11H,1-9H2,(H,14,15)
InChIKeyFKWVSMSPGFRPCR-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.89
Rot. Bonds4

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

2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 60838201) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID60838201
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESO=C(O)CN(C1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO4S/c14-12(15)8-13(10-4-2-1-3-5-10)11-6-7-18(16,17)9-11/h10-11H,1-9H2,(H,14,15)
InChIKeyFKWVSMSPGFRPCR-UHFFFAOYSA-N
XLogP0.89
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,1-Dioxo-1lambda6-thiolan-3-yl)(methyl)amino]acetic acid
CID 3098779
2-[(1,1-Dioxothiolan-3-yl)(carboxymethyl)amino]acetic acid
CID 2831199
2-[(3-Methylsulfonylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 80063160
2-[(1,1-Dioxothiolan-3-yl)-(2-fluoroethyl)amino]acetic acid
CID 80695437
2-[(1,1-Dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid
CID 81114361
2-[(1,1-Dioxothiolan-3-yl)-(4,4,4-trifluorobutyl)amino]acetic acid
CID 113326566
2-[(1,1-Dioxothiolan-3-yl)-(6,6,6-trifluorohexan-2-yl)amino]acetic acid
CID 116536176
2-(4-Cyclohexylsulfanyl-2-ethylpyrrolidin-1-yl)acetic acid
CID 91365522
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetic acid
CID 1599220
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetic acid
CID 6562799
2-[carboxymethyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid
CID 7072052
2-[carboxymethyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetic acid
CID 7072054

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 60838201) is 2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is O=C(O)CN(C1CCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is FKWVSMSPGFRPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c14-12(15)8-13(10-4-2-1-3-5-10)11-6-7-18(16,17)9-11/h10-11H,1-9H2,(H,14,15).
What are the key properties of 2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 275.37 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 60838201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).