2-methyl-2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanoic acid

C13H23NO3S — CID 79894518

IUPAC2-methyl-2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanoic acid
SMILESCN(C1CCOC2(CCSC2)C1)C(C)(C)C(=O)O
InChIInChI=1S/C13H23NO3S/c1-12(2,11(15)16)14(3)10-4-6-17-13(8-10)5-7-18-9-13/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeyFHECIETUXZRIBY-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.84
Rot. Bonds3

About 2-methyl-2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanoic acid

2-methyl-2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanoic acid (PubChem CID 79894518) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-methyl-2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanoic acid
PubChem CID79894518
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name2-methyl-2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanoic acid
SMILESCN(C1CCOC2(CCSC2)C1)C(C)(C)C(=O)O
InChIInChI=1S/C13H23NO3S/c1-12(2,11(15)16)14(3)10-4-6-17-13(8-10)5-7-18-9-13/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeyFHECIETUXZRIBY-UHFFFAOYSA-N
XLogP1.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]butanoic acid
CID 79893827
N',2,2-trimethyl-N'-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propane-1,3-diamine
CID 79900624
(2,2-dimethylcyclopropyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 107003974
(2-methylcyclopropyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79921070
2-[ethyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]ethanol
CID 79919525
N-methyl-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)azepan-4-amine
CID 107173436
N'-ethyl-2,2-dimethyl-N'-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propane-1,3-diamine
CID 79902523
3-N-methyl-3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butane-1,3-diamine
CID 79897829
1,1-dimethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)hydrazine
CID 83015202
1-N-ethyl-4-N-methyl-4-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclohexane-1,4-diamine
CID 79902820
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79900011
methyl 6-oxa-2-thiaspiro[4.5]decane-9-carboxylate
CID 106942420

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanoic acid?
The IUPAC name of 2-methyl-2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanoic acid (CID 79894518) is 2-methyl-2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanoic acid is CN(C1CCOC2(CCSC2)C1)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanoic acid?
The InChIKey is FHECIETUXZRIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-12(2,11(15)16)14(3)10-4-6-17-13(8-10)5-7-18-9-13/h10H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 2-methyl-2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanoic acid?
2-methyl-2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanoic acid has a molecular weight of 273.40 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanoic acid is sourced from PubChem (CID 79894518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).