2-acetamido-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propanoic acid

C13H21NO4S2 — CID 79905395

IUPAC2-acetamido-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propanoic acid
SMILESCC(=O)NC(CSC1CCOC2(CCSC2)C1)C(=O)O
InChIInChI=1S/C13H21NO4S2/c1-9(15)14-11(12(16)17)7-20-10-2-4-18-13(6-10)3-5-19-8-13/h10-11H,2-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyGBXBUKLGHGPULL-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.36
Rot. Bonds5

About 2-acetamido-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propanoic acid

2-acetamido-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propanoic acid (PubChem CID 79905395) has the molecular formula C13H21NO4S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-acetamido-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propanoic acid
PubChem CID79905395
Molecular FormulaC13H21NO4S2
Molecular Weight319.45 g/mol
Exact Mass319.09
IUPAC Name2-acetamido-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propanoic acid
SMILESCC(=O)NC(CSC1CCOC2(CCSC2)C1)C(=O)O
InChIInChI=1S/C13H21NO4S2/c1-9(15)14-11(12(16)17)7-20-10-2-4-18-13(6-10)3-5-19-8-13/h10-11H,2-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyGBXBUKLGHGPULL-UHFFFAOYSA-N
XLogP1.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-formamido-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid
CID 79906053
1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propan-2-amine
CID 79906005
(2R)-2-amino-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propanoic acid
CID 79906197
2-amino-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid
CID 79905978
2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propan-2-amine
CID 79906078
3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propan-1-ol
CID 79899699
2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)ethanamine
CID 79905629
2-acetamido-3-(4-methylcyclohexyl)sulfanylpropanoic acid
CID 64748705
methyl 2-methyl-3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)propanoate
CID 79905208
2-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propan-1-amine
CID 79905930
2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-1-one
CID 115788152
2-cyclohexylsulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanol
CID 79921016

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propanoic acid (CID 79905395) is 2-acetamido-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propanoic acid is CC(=O)NC(CSC1CCOC2(CCSC2)C1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propanoic acid?
The InChIKey is GBXBUKLGHGPULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S2/c1-9(15)14-11(12(16)17)7-20-10-2-4-18-13(6-10)3-5-19-8-13/h10-11H,2-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-acetamido-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propanoic acid?
2-acetamido-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propanoic acid has a molecular weight of 319.45 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propanoic acid is sourced from PubChem (CID 79905395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).