2-formamido-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid

C13H21NO4S2 — CID 79906053

IUPAC2-formamido-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid
SMILESO=CNC(CCSC1CCOC2(CCSC2)C1)C(=O)O
InChIInChI=1S/C13H21NO4S2/c15-9-14-11(12(16)17)2-5-20-10-1-4-18-13(7-10)3-6-19-8-13/h9-11H,1-8H2,(H,14,15)(H,16,17)
InChIKeyWOYFYBRZBIGYGU-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.36
Rot. Bonds7

About 2-formamido-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid

2-formamido-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid (PubChem CID 79906053) has the molecular formula C13H21NO4S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-formamido-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-formamido-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid
PubChem CID79906053
Molecular FormulaC13H21NO4S2
Molecular Weight319.45 g/mol
Exact Mass319.09
IUPAC Name2-formamido-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid
SMILESO=CNC(CCSC1CCOC2(CCSC2)C1)C(=O)O
InChIInChI=1S/C13H21NO4S2/c15-9-14-11(12(16)17)2-5-20-10-1-4-18-13(7-10)3-6-19-8-13/h9-11H,1-8H2,(H,14,15)(H,16,17)
InChIKeyWOYFYBRZBIGYGU-UHFFFAOYSA-N
XLogP1.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid
CID 79905978
2-acetamido-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propanoic acid
CID 79905395
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
(2R)-2-amino-3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)propanoic acid
CID 79906197
1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propan-2-amine
CID 79906005
2-formamido-4-(4-methylcyclohexyl)sulfanylbutanoic acid
CID 64749299
2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propan-2-amine
CID 79906078
2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-1-one
CID 115788152
2-cyclopropyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)acetic acid
CID 79893976
methyl 6-oxa-2-thiaspiro[4.5]decane-9-carboxylate
CID 106942420
3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one
CID 79894494

Frequently Asked Questions

What is the IUPAC name of 2-formamido-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid?
The IUPAC name of 2-formamido-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid (CID 79906053) is 2-formamido-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid.
What is the SMILES notation for 2-formamido-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid?
The canonical SMILES for 2-formamido-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid is O=CNC(CCSC1CCOC2(CCSC2)C1)C(=O)O.
What is the InChIKey of 2-formamido-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid?
The InChIKey is WOYFYBRZBIGYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S2/c15-9-14-11(12(16)17)2-5-20-10-1-4-18-13(7-10)3-6-19-8-13/h9-11H,1-8H2,(H,14,15)(H,16,17).
What are the key properties of 2-formamido-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid?
2-formamido-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid has a molecular weight of 319.45 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)butanoic acid is sourced from PubChem (CID 79906053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).