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

C13H23NO3S — CID 79893827

IUPAC2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C1CCOC2(CCSC2)C1
InChIInChI=1S/C13H23NO3S/c1-3-11(12(15)16)14(2)10-4-6-17-13(8-10)5-7-18-9-13/h10-11H,3-9H2,1-2H3,(H,15,16)
InChIKeyXTFBAHAIBXZDLJ-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.84
Rot. Bonds4

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

2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]butanoic acid (PubChem CID 79893827) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]butanoic acid
PubChem CID79893827
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C1CCOC2(CCSC2)C1
InChIInChI=1S/C13H23NO3S/c1-3-11(12(15)16)14(2)10-4-6-17-13(8-10)5-7-18-9-13/h10-11H,3-9H2,1-2H3,(H,15,16)
InChIKeyXTFBAHAIBXZDLJ-UHFFFAOYSA-N
XLogP1.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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-oxaspiro[4.5]decan-9-yl)amino]butanoic acid
CID 79893899
3-N-methyl-3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butane-1,3-diamine
CID 79897829
2-methyl-2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanoic acid
CID 79894518
2-[ethyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]ethanol
CID 79919525
3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one
CID 79893882
2-[methyl(oxepan-4-yl)amino]butanoic acid
CID 65080725
1-N-ethyl-4-N-methyl-4-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclohexane-1,4-diamine
CID 79902820
2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-ol
CID 79912701
3-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentane-1,2-diol
CID 103459601
1-cyclopropyl-N-methyl-N-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethane-1,2-diamine
CID 116652448
N',2,2-trimethyl-N'-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propane-1,3-diamine
CID 79900624
2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-1-one
CID 115788152

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]butanoic acid?
The IUPAC name of 2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]butanoic acid (CID 79893827) is 2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]butanoic acid.
What is the SMILES notation for 2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]butanoic acid?
The canonical SMILES for 2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]butanoic acid is CCC(C(=O)O)N(C)C1CCOC2(CCSC2)C1.
What is the InChIKey of 2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]butanoic acid?
The InChIKey is XTFBAHAIBXZDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-3-11(12(15)16)14(2)10-4-6-17-13(8-10)5-7-18-9-13/h10-11H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]butanoic acid?
2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]butanoic acid has a molecular weight of 273.40 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]butanoic acid is sourced from PubChem (CID 79893827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).